2-methoxy-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)benzoic acid

• ChemBase编号: 655119
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCn1c(ncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-12-17-6-7-19(12)9-8-18(2)11-13-4-5-15(22-3)14(10-13)16(20)21/h4-7,10H,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: TZAQBELQGMVSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2889702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0423408
• LogD (pH = 7.4): -1.0448394
• Log P: -1.0275576
• 摩尔折射率: 84.7013 cm^3
• 极化性: 32.163292 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.53
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7