3,5-dimethoxy-2-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 862680
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1nccn1C)C
• InChI: InChI=1S/C16H21N3O4/c1-18(10-15-17-5-6-19(15)2)9-13-12(16(20)21)7-11(22-3)8-14(13)23-4/h5-8H,9-10H2,1-4H3,(H,20,21)
• InChIKey: YWKUODBTHQIDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)benzoic acid
• 别名: 3,5-dimethoxy-2-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.853021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5419869
• LogD (pH = 7.4): -1.4343958
• Log P: -0.59224373
• 摩尔折射率: 86.5744 cm^3
• 极化性: 32.935593 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7