N-[(1R,3S)-3-(cyclooctylcarbamoyl)cyclopentyl]-3-hydroxybenzamide

• ChemBase编号: 497649
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N[C@H]1C[C@@H](C(=O)NC2CCCCCCC2)CC1)c1cc(O)ccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1cccc(c1)O)NC1CCCCCCC1
• InChI: InChI=1S/C21H30N2O3/c24-19-10-6-7-15(14-19)20(25)23-18-12-11-16(13-18)21(26)22-17-8-4-2-1-3-5-9-17/h6-7,10,14,16-18,24H,1-5,8-9,11-13H2,(H,22,26)(H,23,25)/t16-,18+/m0/s1
• InChIKey: JVYYTHPMZCJFDH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(cyclooctylcarbamoyl)cyclopentyl]-3-hydroxybenzamide
• IUPAC传统名: N-[(1R,3S)-3-(cyclooctylcarbamoyl)cyclopentyl]-3-hydroxybenzamide
• 别名: N-{(1R*,3S*)-3-[(cyclooctylamino)carbonyl]cyclopentyl}-3-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.824538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4263797
• LogD (pH = 7.4): 3.4106503
• Log P: 3.4265845
• 摩尔折射率: 101.6022 cm^3
• 极化性: 39.299538 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -3.9
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4