2-[2-(3-methoxyphenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 614038
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(nc2c(c1)CCC2)CCOc1cc(OC)ccc1)C(=O)N
• Canonical SMILES: COc1cccc(c1)OCCc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H20N2O3/c1-22-13-5-3-6-14(11-13)23-9-8-17-15(18(19)21)10-12-4-2-7-16(12)20-17/h3,5-6,10-11H,2,4,7-9H2,1H3,(H2,19,21)
• InChIKey: LSLVFFUXYCWFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(3-methoxyphenoxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[2-(3-methoxyphenoxy)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.989178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1193695
• LogD (pH = 7.4): 2.214075
• Log P: 2.2154305
• 摩尔折射率: 87.1531 cm^3
• 极化性: 33.30422 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.7
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 6