(2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide

• ChemBase编号: 712464
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O4/c1-23-11-15(18(25)14-4-2-3-5-17(14)23)20(27)22-16(19(21)26)10-12-6-8-13(24)9-7-12/h2-9,11,16,24H,10H2,1H3,(H2,21,26)(H,22,27)/t16-/m0/s1
• InChIKey: QJTIDRCRFZFSRL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-4-oxoquinolin-3-yl)formamido]propanamide
• 别名: N-[(1S)-2-amino-1-(4-hydroxybenzyl)-2-oxoethyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.502934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.382358
• LogD (pH = 7.4): 1.3790125
• Log P: 1.3824049
• 摩尔折射率: 101.0473 cm^3
• 极化性: 37.909744 Å^3
• 极化表面积: 112.73 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: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.68
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 5