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

• ChemBase编号: 721716
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1c(nc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O3/c1-11(18-23-16(24-27-18)12-6-8-20-9-7-12)21-17(25)14-10-13-4-3-5-15(13)22-19(14)26-2/h6-11H,3-5H2,1-2H3,(H,21,25)
• InChIKey: OUWNGENFONVGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4196937
• LogD (pH = 7.4): 2.4207706
• Log P: 2.4207852
• 摩尔折射率: 109.4141 cm^3
• 极化性: 37.23376 Å^3
• 极化表面积: 103.03 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: 1
• Log P: 2.91
• LOG S: -4.35
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5