4-cyclobutaneamido-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 659036
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N(C(=O)c1ccc(NC(=O)C2CCC2)cc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N4O2/c1-23-12-11-21-18(23)13-24(17-9-10-17)20(26)15-5-7-16(8-6-15)22-19(25)14-3-2-4-14/h5-8,11-12,14,17H,2-4,9-10,13H2,1H3,(H,22,25)
• InChIKey: KIFMNSVVMGTLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5532888
• LogD (pH = 7.4): 2.0840733
• Log P: 2.1017237
• 摩尔折射率: 100.7953 cm^3
• 极化性: 37.64731 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6