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

• ChemBase编号: 691104
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCOc1ccccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-23-16-8-3-4-9-17(16)25-11-10-20-18(22)14-12-13-6-5-7-15(13)21-19(14)24-2/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,20,22)
• InChIKey: VNBABVJLRLIBQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.404387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6341102
• LogD (pH = 7.4): 2.6346486
• Log P: 2.634656
• 摩尔折射率: 94.1257 cm^3
• 极化性: 35.919506 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7