3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid

• ChemBase编号: 819785
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(NC(CCC(=O)NC)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-15(2,8-7-12(18)16-3)17-13(19)10-5-4-6-11(9-10)14(20)21/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: BJDAKGFUQNQWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid
• IUPAC传统名: 3-{[2-methyl-4-(methylcarbamoyl)butan-2-yl]carbamoyl}benzoic acid
• 别名: 3-({[1,1-dimethyl-4-(methylamino)-4-oxobutyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.883268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.79915273
• LogD (pH = 7.4): -2.3994749
• Log P: 0.8226875
• 摩尔折射率: 78.6042 cm^3
• 极化性: 29.634485 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.99
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6