N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 852338
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O2/c1-24-18-13(10-11-4-2-7-16(11)22-18)17(23)21-9-8-12-14(19)5-3-6-15(12)20/h3,5-6,10H,2,4,7-9H2,1H3,(H,21,23)
• InChIKey: OCFUVEFFQVQEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.907612
• LogD (pH = 7.4): 3.9081511
• Log P: 3.9081585
• 摩尔折射率: 91.4991 cm^3
• 极化性: 34.297024 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.02
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5