2-({2-[methyl(quinoxalin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 842306
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H18N4O3/c1-23(12-13-10-20-16-8-4-5-9-17(16)22-13)19(26)14-6-2-3-7-15(14)21-11-18(24)25/h2-10,21H,11-12H2,1H3,(H,24,25)
• InChIKey: NSKWAFFBVVDUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[methyl(quinoxalin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[methyl(quinoxalin-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[methyl(quinoxalin-2-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6620958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16521743
• LogD (pH = 7.4): -1.3171326
• Log P: 2.0037773
• 摩尔折射率: 96.691 cm^3
• 极化性: 37.49482 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6