N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 364970
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)C
• InChI: InChI=1S/C19H24N4O/c1-11-6-12(2)19-16(7-11)15(14(4)22-19)8-18(24)23(5)10-17-20-9-13(3)21-17/h6-7,9,22H,8,10H2,1-5H3,(H,20,21)
• InChIKey: WVQJRMSCQJDFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.998956
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7586266
• LogD (pH = 7.4): 2.3678937
• Log P: 2.3871095
• 摩尔折射率: 96.7857 cm^3
• 极化性: 37.57862 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4