N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(1H-imidazol-1-yl)benzamide

• ChemBase编号: 604572
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C25H27N3O2/c29-25(21-6-8-22(9-7-21)27-15-14-26-18-27)28(23-10-11-23)16-19-4-12-24(13-5-19)30-17-20-2-1-3-20/h4-9,12-15,18,20,23H,1-3,10-11,16-17H2
• InChIKey: UGKZOCWAHKEQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(1H-imidazol-1-yl)benzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-(imidazol-1-yl)benzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-(1H-imidazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.816577
• LogD (pH = 7.4): 4.259366
• Log P: 4.291915
• 摩尔折射率: 127.7082 cm^3
• 极化性: 45.63887 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8