2-methoxy-5-({methyl[(methylcarbamoyl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 554084
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC(=O)NC)C)OC
• Canonical SMILES: CNC(=O)CN(Cc1ccc(c(c1)C(=O)O)OC)C
• InChI: InChI=1S/C13H18N2O4/c1-14-12(16)8-15(2)7-9-4-5-11(19-3)10(6-9)13(17)18/h4-6H,7-8H2,1-3H3,(H,14,16)(H,17,18)
• InChIKey: XDEVSQFPYAZCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[(methylcarbamoyl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({methyl[(methylcarbamoyl)methyl]amino}methyl)benzoic acid
• 别名: 2-methoxy-5-({methyl[2-(methylamino)-2-oxoethyl]amino}methyl)benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.2812157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3608844
• LogD (pH = 7.4): -2.6978261
• Log P: -2.3601031
• 摩尔折射率: 71.1236 cm^3
• 极化性: 27.15034 Å^3
• 极化表面积: 78.87 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: 0.43
• LOG S: -1.51
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6