(2R)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)formamido]propanamide

• ChemBase编号: 646108
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N[C@@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@H](NC(=O)c1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C14H15N3O3/c1-8(12(15)18)16-13(19)10-7-9-5-3-4-6-11(9)17(2)14(10)20/h3-8H,1-2H3,(H2,15,18)(H,16,19)/t8-/m1/s1
• InChIKey: LZGSPFRWGXNVPL-MRVPVSSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29501024
• LogD (pH = 7.4): -0.2950157
• Log P: -0.29501012
• 摩尔折射率: 73.589 cm^3
• 极化性: 27.804941 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.14
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 3