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

• ChemBase编号: 718439
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,25)11-10-15-4-6-16(7-5-15)19(24)23(17-8-9-17)14-18-21-12-13-22(18)3/h4-7,12-13,17,25H,8-11,14H2,1-3H3
• InChIKey: XLAPVRYEHROVLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7542454
• LogD (pH = 7.4): 2.2850301
• Log P: 2.3026803
• 摩尔折射率: 99.161 cm^3
• 极化性: 37.7128 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.95
• LOG S: -2.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7