N-[(1r,4r)-4-hydroxycyclohexyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 752557
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H27NO2/c25-19-13-11-18(12-14-19)24-23(26)15-22-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)22/h1-8,18-19,22,25H,9-15H2,(H,24,26)/t18-,19-
• InChIKey: NFPKCXAAWCJRDN-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.16377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.868788
• LogD (pH = 7.4): 3.8687882
• Log P: 3.8687882
• 摩尔折射率: 104.293 cm^3
• 极化性: 40.403862 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3