4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase编号: 818833
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(NC(=O)c2ccc(cc2)CCC(O)(C)C)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)17(18-21-12-13-23(18)5)22-19(24)16-8-6-15(7-9-16)10-11-20(3,4)25/h6-9,12-14,17,25H,10-11H2,1-5H3,(H,22,24)
• InChIKey: KEXCMVGKMXJXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.210368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5629919
• LogD (pH = 7.4): 3.0548232
• Log P: 3.069699
• 摩尔折射率: 100.5426 cm^3
• 极化性: 38.440758 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7