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

• ChemBase编号: 818939
• 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)c1ncccc1
• Canonical SMILES: CN(C(=O)CCc1c[nH]c2c1cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-25(13-18-23-20(24-27-18)17-8-4-5-11-21-17)19(26)10-9-14-12-22-16-7-3-2-6-15(14)16/h2-8,11-12,22H,9-10,13H2,1H3
• InChIKey: UZSXVJFQAPHFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-methyl-N-[(3-pyridin-2-yl-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): 3.059321
• LogD (pH = 7.4): 3.059321
• Log P: 3.059321
• 摩尔折射率: 112.1066 cm^3
• 极化性: 40.04038 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: 1.31
• LOG S: -2.95
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6