2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 483515
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(c(nc2c(c1)CCC2)c1cc2c(OCCO2)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N2O3/c18-17(20)12-8-10-2-1-3-13(10)19-16(12)11-4-5-14-15(9-11)22-7-6-21-14/h4-5,8-9H,1-3,6-7H2,(H2,18,20)
• InChIKey: MEJHCWQZLVODQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0110967
• LogD (pH = 7.4): 2.033727
• Log P: 2.0340233
• 摩尔折射率: 81.1585 cm^3
• 极化性: 32.1582 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.45
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 2