N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide

• ChemBase编号: 633376
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cc(C)c(c(c1)C)OC)C
• InChI: InChI=1S/C17H25NO3/c1-12-8-14(9-13(2)15(12)21-4)16(20)18(3)10-17(11-19)6-5-7-17/h8-9,19H,5-7,10-11H2,1-4H3
• InChIKey: GQWLNYGUFNHONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.462785
• LogD (pH = 7.4): 2.4627855
• Log P: 2.4627855
• 摩尔折射率: 84.1912 cm^3
• 极化性: 31.990286 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.18
• LOG S: -3.19
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5