N,4-dimethyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]pentanamide

• ChemBase编号: 821215
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(C(=O)NC(CCC(=O)NC)(C)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cccc2c1[nH]c(C)cc2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-11-10-14(22)12-6-5-7-13(16(12)20-11)17(24)21-18(2,3)9-8-15(23)19-4/h5-7,10H,8-9H2,1-4H3,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: UZXDNLKGXSLVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]pentanamide
• IUPAC传统名: N,4-dimethyl-4-[(2-methyl-4-oxo-1H-quinolin-8-yl)formamido]pentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.713443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3438586
• LogD (pH = 7.4): 1.343661
• Log P: 1.3438615
• 摩尔折射率: 96.1278 cm^3
• 极化性: 34.8578 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5