3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 766117
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)CCc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C20H24N4O/c1-14-10-11-21-16(12-14)13-15(2)24(3)20(25)9-8-19-22-17-6-4-5-7-18(17)23-19/h4-7,10-12,15H,8-9,13H2,1-3H3,(H,22,23)
• InChIKey: UDEQCPPAAATYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1721663
• LogD (pH = 7.4): 2.5959227
• Log P: 2.6031227
• 摩尔折射率: 98.011 cm^3
• 极化性: 39.22444 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.9
• LOG S: -1.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6