5-chloro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 677231
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C
• InChI: InChI=1S/C20H19ClN2O3/c1-23(16-10-26-11-17(16)24)20(25)19-18(12-5-3-2-4-6-12)14-9-13(21)7-8-15(14)22-19/h2-9,16-17,22,24H,10-11H2,1H3/t16-,17-/m0/s1
• InChIKey: ZTQCCSOOAASECG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.258351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.752203
• LogD (pH = 7.4): 2.7521977
• Log P: 2.752203
• 摩尔折射率: 100.542 cm^3
• 极化性: 40.975994 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3