2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 543812
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H19N5O3/c1-24(11-16-22-17(23-27-16)13-6-4-8-20-10-13)19(25)14-9-12-5-3-7-15(12)21-18(14)26-2/h4,6,8-10H,3,5,7,11H2,1-2H3
• InChIKey: USAKZSYEIBSZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1255677
• LogD (pH = 7.4): 2.1317964
• Log P: 2.1318762
• 摩尔折射率: 109.8169 cm^3
• 极化性: 37.235252 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.97
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5