N,2-dimethyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 605350
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N5O3/c1-11-16(17-13(21-11)4-3-5-14(17)25)19(26)24(2)10-15-22-18(23-27-15)12-6-8-20-9-7-12/h6-9,21H,3-5,10H2,1-2H3
• InChIKey: POAGCSMHEDSWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N,2-dimethyl-4-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N,2-dimethyl-4-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.89531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1156013
• LogD (pH = 7.4): 1.1161318
• Log P: 1.1161506
• 摩尔折射率: 110.9484 cm^3
• 极化性: 37.138775 Å^3
• 极化表面积: 104.98 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.35
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4