3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide

• ChemBase编号: 387543
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCC(=O)N
• Canonical SMILES: Cc1cc(C(=O)NCCC(=O)N)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H17N3O2/c1-9-4-3-5-11-12(8-10(2)18-14(9)11)15(20)17-7-6-13(16)19/h3-5,8H,6-7H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: YRFCQQFUMXAKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide
• IUPAC传统名: 3-[(2,8-dimethylquinolin-4-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-2,8-dimethylquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.67
• LOG S: -2.6
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 76.1933 cm^3
• 极化性: 30.037306 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.186659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7537925
• LogD (pH = 7.4): 0.7580078
• Log P: 0.7580618