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

• ChemBase编号: 673632
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)NCc1ncc(nc1)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H15N3O4/c1-9-6-17-12(7-16-9)8-18-14(19)10-3-11(15(20)21)5-13(4-10)22-2/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: BYEPRBJLOKKIGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6481605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8005102
• LogD (pH = 7.4): -3.2765887
• Log P: 0.049444143
• 摩尔折射率: 78.1206 cm^3
• 极化性: 29.48457 Å^3
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.0
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 5