N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide

• ChemBase编号: 605869
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N(CC1(CO)CCC1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C17H24N2O3/c1-3-15(21)18-14-7-4-6-13(10-14)16(22)19(2)11-17(12-20)8-5-9-17/h4,6-7,10,20H,3,5,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: PFKFTASQNUAXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.814878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5318599
• LogD (pH = 7.4): 1.5318599
• Log P: 1.5318601
• 摩尔折射率: 87.1355 cm^3
• 极化性: 32.670944 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.58
• LOG S: -2.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6