N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 487871
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)CCc1ccncc1)C
• Canonical SMILES: O=C(N(CCn1c(C)cc2c1cccc2)C)CCc1ccncc1
• InChI: InChI=1S/C20H23N3O/c1-16-15-18-5-3-4-6-19(18)23(16)14-13-22(2)20(24)8-7-17-9-11-21-12-10-17/h3-6,9-12,15H,7-8,13-14H2,1-2H3
• InChIKey: BKUMEAGLODZEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-3-(pyridin-4-yl)propanamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Log P: 2.80202
• 摩尔折射率: 96.6472 cm^3
• 极化性: 38.290886 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6854544
• LogD (pH = 7.4): 2.8002791

Provided by Chembridge

• Log P: 2.92
• LOG S: -2.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0