1,7-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 567400
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCc1nc(no1)c1ncccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-13-6-5-7-14-12-16(25(2)18(13)14)20(26)22-11-9-17-23-19(24-27-17)15-8-3-4-10-21-15/h3-8,10,12H,9,11H2,1-2H3,(H,22,26)
• InChIKey: VCYIHLCIOCLYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.098755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1288087
• LogD (pH = 7.4): 3.1288087
• Log P: 3.1288087
• 摩尔折射率: 113.0723 cm^3
• 极化性: 39.67254 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5