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

• ChemBase编号: 788299
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCn1c(C)cc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O/c1-3-22(15-17-8-11-21-12-9-17)20(24)10-13-23-16(2)14-18-6-4-5-7-19(18)23/h4-9,11-12,14H,3,10,13,15H2,1-2H3
• InChIKey: KSBFRAOTPMDJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6046555
• LogD (pH = 7.4): 2.7126398
• Log P: 2.7142594
• 摩尔折射率: 96.7948 cm^3
• 极化性: 38.288704 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6