N-[(2-chloropyridin-3-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 579162
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H18ClN3O2/c1-21(11-12-5-4-8-20-17(12)19)18(23)16-10-13-9-14(24-3)6-7-15(13)22(16)2/h4-10H,11H2,1-3H3
• InChIKey: VRVUWCWBOHVWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-5-methoxy-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): 2.687018
• LogD (pH = 7.4): 2.6870286
• Log P: 2.6870286
• 摩尔折射率: 95.5755 cm^3
• 极化性: 36.951843 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.26
• LOG S: -2.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4