N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 514440
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)COCc1[nH]c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-5-6-17-18(9-13)23-19(22-17)11-26-12-20(25)24(4)10-16-8-14(2)7-15(3)21-16/h5-9H,10-12H2,1-4H3,(H,22,23)
• InChIKey: QAGLTEIZCGZTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.39974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6053178
• LogD (pH = 7.4): 2.0646546
• Log P: 2.0733256
• 摩尔折射率: 100.1702 cm^3
• 极化性: 39.73613 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.65
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6