2-{[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}propane-1,3-diol

• ChemBase编号: 404468
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(CO)CO)C(C)C
• Canonical SMILES: OCC(NC(c1nc2c([nH]1)ccc(c2)C)C(C)C)CO
• InChI: InChI=1S/C15H23N3O2/c1-9(2)14(16-11(7-19)8-20)15-17-12-5-4-10(3)6-13(12)18-15/h4-6,9,11,14,16,19-20H,7-8H2,1-3H3,(H,17,18)
• InChIKey: ZRPXRRIIHNQBIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.669631
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.60800195
• LogD (pH = 7.4): 1.0727276
• Log P: 1.5402632
• 摩尔折射率: 78.329 cm^3
• 极化性: 32.066498 Å^3
• 极化表面积: 81.17 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: 4
• 质子供体: 4
• Log P: 1.92
• LOG S: -1.86
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6