N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 590836
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCC(COc1ccc(cc1)Cl)O
• InChI: InChI=1S/C19H21ClN2O4/c1-25-19-16(9-12-3-2-4-17(12)22-19)18(24)21-10-14(23)11-26-15-7-5-13(20)6-8-15/h5-9,14,23H,2-4,10-11H2,1H3,(H,21,24)
• InChIKey: NOBLTYDZYLOBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.315235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7654915
• LogD (pH = 7.4): 2.7660296
• Log P: 2.7660367
• 摩尔折射率: 98.4298 cm^3
• 极化性: 37.761204 Å^3
• 极化表面积: 80.68 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: 2
• Log P: 3.96
• LOG S: -5.33
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7