N-ethyl-2-[(8-hydroxyquinolin-7-yl)formamido]propanamide

• ChemBase编号: 673389
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)NC(C(=O)NCC)C)c(c2ncccc2cc1)O
• Canonical SMILES: CCNC(=O)C(NC(=O)c1ccc2c(c1O)nccc2)C
• InChI: InChI=1S/C15H17N3O3/c1-3-16-14(20)9(2)18-15(21)11-7-6-10-5-4-8-17-12(10)13(11)19/h4-9,19H,3H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: WNKPSMOKJMMPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(8-hydroxyquinolin-7-yl)formamido]propanamide
• IUPAC传统名: N-ethyl-2-[(8-hydroxyquinolin-7-yl)formamido]propanamide
• 别名: N-[2-(ethylamino)-1-methyl-2-oxoethyl]-8-hydroxyquinoline-7-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.771485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3643651
• LogD (pH = 7.4): 1.218488
• Log P: 1.3719405
• 摩尔折射率: 77.9813 cm^3
• 极化性: 30.80233 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.66
• LOG S: -2.13
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4