4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 734736
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc2c(n1C)cccc2Cl)C)c1ccccn1
• InChI: InChI=1S/C19H20ClN3O2/c1-22-16-9-6-7-14(20)13(16)11-17(22)19(24)23(2)18(12-25-3)15-8-4-5-10-21-15/h4-11,18H,12H2,1-3H3
• InChIKey: NTGUDANWAGDNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethylindole-2-carboxamide
• 别名: 4-chloro-N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8586302
• LogD (pH = 7.4): 2.8708177
• Log P: 2.8709755
• 摩尔折射率: 98.3176 cm^3
• 极化性: 38.753998 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5