4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 562567
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NCC1(CO)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCC1(CO)CCC1
• InChI: InChI=1S/C17H25N3O4/c1-24-10-9-18-15(22)13-3-5-14(6-4-13)20-16(23)19-11-17(12-21)7-2-8-17/h3-6,21H,2,7-12H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: HUNVTGOJGXSYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)amino]-N-(2-methoxyethyl)benzamide
• 别名: 4-{[({[1-(hydroxymethyl)cyclobutyl]methyl}amino)carbonyl]amino}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.974921
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.450803
• LogD (pH = 7.4): 0.4508021
• Log P: 0.4508032
• 摩尔折射率: 92.2288 cm^3
• 极化性: 34.536922 Å^3
• 极化表面积: 99.69 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: 4
• Log P: 0.49
• LOG S: -2.06
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 8