3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 642305
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CN(C(=O)CCc1c[nH]c2c1cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CCc1c[nH]c2c1cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-25(13-18-23-20(24-27-18)15-5-4-10-21-11-15)19(26)9-8-14-12-22-17-7-3-2-6-16(14)17/h2-7,10-12,22H,8-9,13H2,1H3
• InChIKey: BPGIDKNVVOPRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.666432
• LogD (pH = 7.4): 2.6721346
• Log P: 2.6722078
• 摩尔折射率: 112.4786 cm^3
• 极化性: 40.032158 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6