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]-1,3-thiazole-5-carboxamide

• ChemBase编号: 695451
• 分子式: C29H37N3O4S
• 平均质量: 523.68678
• 单一同位素质量: 523.25047768
• SMILES: N(C(=O)c1scnc1)([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)c1cncs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H37N3O4S/c1-29(2)21-9-8-20(22(29)15-21)11-13-36-24-10-7-19(14-25(24)35-3)17-32(28(34)26-16-30-18-37-26)23-6-4-5-12-31-27(23)33/h7-8,10,14,16,18,21-23H,4-6,9,11-13,15,17H2,1-3H3,(H,31,33)/t21-,22-,23-/m0/s1
• InChIKey: WFDRZQITXICYPI-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]-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-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]-1,3-thiazole-5-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]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.234116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7567644
• LogD (pH = 7.4): 3.7567682
• Log P: 3.7567687
• 摩尔折射率: 145.1428 cm^3
• 极化性: 55.689095 Å^3
• 极化表面积: 80.76 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: 5.0
• LOG S: -5.74
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8