2-chloro-5-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide

• ChemBase编号: 373315
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: c1(C(=O)N(CC2(CO)CCC2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cc(ccc1Cl)NC(=O)C)C
• InChI: InChI=1S/C16H21ClN2O3/c1-11(21)18-12-4-5-14(17)13(8-12)15(22)19(2)9-16(10-20)6-3-7-16/h4-5,8,20H,3,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: XGDNTJLXFUQGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.973311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4353688
• LogD (pH = 7.4): 1.4353688
• Log P: 1.4353689
• 摩尔折射率: 87.3134 cm^3
• 极化性: 32.754353 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.78
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5