N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-{[(4-methylphenyl)amino]methyl}benzamide

• ChemBase编号: 591468
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(NCC1(CO)CCC1)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1ccc(cc1)CNc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-3-9-19(10-4-16)22-13-17-5-7-18(8-6-17)20(25)23-14-21(15-24)11-2-12-21/h3-10,22,24H,2,11-15H2,1H3,(H,23,25)
• InChIKey: LZWQOJGVOAACOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692266
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0508235
• LogD (pH = 7.4): 3.0802224
• Log P: 3.0806105
• 摩尔折射率: 102.5965 cm^3
• 极化性: 38.43908 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7