N-cyclopropyl-4-acetamido-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide

• ChemBase编号: 824412
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)c1ccc(cc1)NC(=O)C)C1CC1)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)15-28-22-6-4-5-18(13-22)14-25(21-11-12-21)23(27)19-7-9-20(10-8-19)24-17(3)26/h4-10,13,16,21H,11-12,14-15H2,1-3H3,(H,24,26)
• InChIKey: GIWPZHLLGRXUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-acetamido-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-acetamido-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide
• 别名: 4-(acetylamino)-N-cyclopropyl-N-(3-isobutoxybenzyl)benzamide

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.754447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.785618
• LogD (pH = 7.4): 3.785618
• Log P: 3.785618
• 摩尔折射率: 111.824 cm^3
• 极化性: 42.30764 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.8