N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 848559
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C17H18ClN3O2/c1-21(10-12-6-4-8-19-15(12)18)17(22)13-9-11-5-3-7-14(11)20-16(13)23-2/h4,6,8-9H,3,5,7,10H2,1-2H3
• InChIKey: ZRYMAKXZUWYISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-2-methoxy-N-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7024336
• LogD (pH = 7.4): 2.7029693
• Log P: 2.7029762
• 摩尔折射率: 90.3288 cm^3
• 极化性: 33.767185 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4