2-[(E)-2-phenylethenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 672820
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: c1(c(nc2c(c1)CCC2)/C=C/c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1/C=C/c1ccccc1
• InChI: InChI=1S/C17H16N2O/c18-17(20)14-11-13-7-4-8-15(13)19-16(14)10-9-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H2,18,20)/b10-9+
• InChIKey: BLDGVZGXLDJATF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-phenylethenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(E)-2-phenylethenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(E)-2-phenylvinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.849296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0273967
• LogD (pH = 7.4): 3.060873
• Log P: 3.0613174
• 摩尔折射率: 80.4446 cm^3
• 极化性: 30.09825 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.77
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 3