N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 847772
• 分子式: C29H38N4O5
• 平均质量: 522.63582
• 单一同位素质量: 522.28422034
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCC2=CC[C@@H]3C([C@H]2C3)(C)C)OC)nonc1C
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1nonc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H38N4O5/c1-18-26(32-38-31-18)28(35)33(23-7-5-6-13-30-27(23)34)17-19-8-11-24(25(15-19)36-4)37-14-12-20-9-10-21-16-22(20)29(21,2)3/h8-9,11,15,21-23H,5-7,10,12-14,16-17H2,1-4H3,(H,30,34)/t21-,22-,23-/m0/s1
• InChIKey: QDBZFNFNLVXCIH-VABKMULXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-4-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.267816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0716023
• LogD (pH = 7.4): 3.0716019
• Log P: 3.0716023
• 摩尔折射率: 144.7404 cm^3
• 极化性: 54.804665 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.52
• LOG S: -5.16
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8