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

• ChemBase编号: 491257
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: N(C(=O)c1occc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1ccco1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H38N2O5/c1-30(2)22-11-10-21(23(30)18-22)13-16-37-25-12-9-20(17-27(25)35-3)19-32(29(34)26-8-6-15-36-26)24-7-4-5-14-31-28(24)33/h6,8-10,12,15,17,22-24H,4-5,7,11,13-14,16,18-19H2,1-3H3,(H,31,33)/t22-,23-,24-/m0/s1
• InChIKey: CSKDMSDRBGTPRC-HJOGWXRNSA-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]-N-[(3S)-2-oxoazepan-3-yl]furan-2-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]-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.374987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.025783
• LogD (pH = 7.4): 4.0257826
• Log P: 4.025783
• 摩尔折射率: 142.5412 cm^3
• 极化性: 54.756096 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 5.46
• LOG S: -5.56
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8