N-[5-(8-methoxyquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide

• ChemBase编号: 701518
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: C(=O)(Nc1ncc(c2c3c(nccc3)c(cc2)OC)cc1)C1CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc(nc1)NC(=O)C1CC1
• InChI: InChI=1S/C19H17N3O2/c1-24-16-8-7-14(15-3-2-10-20-18(15)16)13-6-9-17(21-11-13)22-19(23)12-4-5-12/h2-3,6-12H,4-5H2,1H3,(H,21,22,23)
• InChIKey: VVPAPMFFBLFMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(8-methoxyquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[5-(8-methoxyquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide
• 别名: N-[5-(8-methoxyquinolin-5-yl)pyridin-2-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.047723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0093415
• LogD (pH = 7.4): 3.0146685
• Log P: 3.0147462
• 摩尔折射率: 91.9975 cm^3
• 极化性: 37.39553 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4