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

• ChemBase编号: 367111
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H19N3O2/c1-12-7-8-15-16(9-12)20-17(19-15)11-21(2)10-13-5-3-4-6-14(13)18(22)23/h3-9H,10-11H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: KUKIIJDJPVRIDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0853157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5498813
• LogD (pH = 7.4): 0.27396774
• Log P: 0.5408289
• 摩尔折射率: 89.7482 cm^3
• 极化性: 35.382553 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5