N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 446375
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H21N3O2/c1-13-9-10-22-17(11-13)20(14-7-8-14)23-21(26)16-12-19(25)24(2)18-6-4-3-5-15(16)18/h3-6,9-12,14,20H,7-8H2,1-2H3,(H,23,26)
• InChIKey: DTOIXNJXWWZDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3873937
• LogD (pH = 7.4): 2.4622068
• Log P: 2.4632566
• 摩尔折射率: 99.7752 cm^3
• 极化性: 38.127316 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.11
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4