5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 536123
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C21H21ClN2O2/c1-24(13-16-8-5-11-26-16)21(25)20-19(14-6-3-2-4-7-14)17-12-15(22)9-10-18(17)23-20/h2-4,6-7,9-10,12,16,23H,5,8,11,13H2,1H3
• InChIKey: YKSHTMVQBKYADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-methyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.282227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9598603
• LogD (pH = 7.4): 3.9598553
• Log P: 3.9598603
• 摩尔折射率: 104.0895 cm^3
• 极化性: 42.220673 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.8
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4