3-methoxy-5-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}benzoic acid

• ChemBase编号: 585122
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(OC)cc(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H20N2O5/c1-9(5-13(18)16-2)17(3)14(19)10-6-11(15(20)21)8-12(7-10)22-4/h6-9H,5H2,1-4H3,(H,16,18)(H,20,21)
• InChIKey: ZLEKRJDVLQBIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}benzoic acid
• IUPAC传统名: 3-methoxy-5-{methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}benzoic acid
• 别名: 3-methoxy-5-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6460664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5314537
• LogD (pH = 7.4): -3.006953
• Log P: 0.3194544
• 摩尔折射率: 80.5709 cm^3
• 极化性: 30.353455 Å^3
• 极化表面积: 95.94 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: 0.55
• LOG S: -1.92
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6