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

• ChemBase编号: 535044
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O4/c22-18(14-10-12-4-3-5-15(12)21-19(14)23)20-9-8-13-11-24-16-6-1-2-7-17(16)25-13/h1-2,6-7,10,13H,3-5,8-9,11H2,(H,20,22)(H,21,23)
• InChIKey: VNXDILUXNHQSLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.964295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9596476
• LogD (pH = 7.4): 0.9595442
• Log P: 0.95964915
• 摩尔折射率: 93.2434 cm^3
• 极化性: 35.39204 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4