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

• ChemBase编号: 566524
• 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)NC(c1nc(no1)c1ccncc1)C)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H19N5O2/c1-12-5-4-6-15-11-16(25(3)17(12)15)19(26)22-13(2)20-23-18(24-27-20)14-7-9-21-10-8-14/h4-11,13H,1-3H3,(H,22,26)
• InChIKey: CUMOMEREWZNYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.69008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0748634
• LogD (pH = 7.4): 3.0754042
• Log P: 3.075411
• 摩尔折射率: 113.2388 cm^3
• 极化性: 39.66187 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4