(2R)-2-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]propanamide

• ChemBase编号: 383780
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c12c(C(=O)N[C@@H](C(=O)N)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: NC(=O)[C@H](NC(=O)c1cccc2c1[nH]c(C)cc2=O)C
• InChI: InChI=1S/C14H15N3O3/c1-7-6-11(18)9-4-3-5-10(12(9)16-7)14(20)17-8(2)13(15)19/h3-6,8H,1-2H3,(H2,15,19)(H,16,18)(H,17,20)/t8-/m1/s1
• InChIKey: DHKZFROJDOUCDD-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2-methyl-4-oxo-1,4-dihydroquinolin-8-yl)formamido]propanamide
• IUPAC传统名: (2R)-2-[(2-methyl-4-oxo-1H-quinolin-8-yl)formamido]propanamide
• 别名: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-2-methyl-4-oxo-1,4-dihydroquinoline-8-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.712861
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46612138
• LogD (pH = 7.4): 0.46592325
• Log P: 0.46612397
• 摩尔折射率: 77.2136 cm^3
• 极化性: 27.51878 Å^3
• 极化表面积: 101.29 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: 3
• Log P: 2.75
• LOG S: -3.54
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3