N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

• ChemBase编号: 458759
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(n(c2c1cc(CNC(=O)c1ccc(N(CCO)C)cc1)cc2)C)C
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-14-22-18-12-15(4-9-19(18)24(14)3)13-21-20(26)16-5-7-17(8-6-16)23(2)10-11-25/h4-9,12,25H,10-11,13H2,1-3H3,(H,21,26)
• InChIKey: WZCRXMPSNDHJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.310372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.163865
• LogD (pH = 7.4): 1.8010222
• Log P: 1.8229761
• 摩尔折射率: 103.6145 cm^3
• 极化性: 39.714718 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6