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

• ChemBase编号: 338384
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(NC(=O)c2cc(CCC(O)(C)C)ccc2)C2CC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H27N3O2/c1-20(2,25)10-9-14-5-4-6-16(13-14)19(24)22-17(15-7-8-15)18-21-11-12-23(18)3/h4-6,11-13,15,17,25H,7-10H2,1-3H3,(H,22,24)
• InChIKey: YXCXGJZOLHEFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0995126
• LogD (pH = 7.4): 2.5911121
• Log P: 2.6059732
• 摩尔折射率: 98.7404 cm^3
• 极化性: 37.71281 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: 1.72
• LOG S: -3.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7