methyl N-{4-[2-(dimethylcarbamoyl)phenyl]phenyl}carbamate

• ChemBase编号: 640972
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(c1c(c2ccc(NC(=O)OC)cc2)cccc1)N(C)C
• Canonical SMILES: COC(=O)Nc1ccc(cc1)c1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C17H18N2O3/c1-19(2)16(20)15-7-5-4-6-14(15)12-8-10-13(11-9-12)18-17(21)22-3/h4-11H,1-3H3,(H,18,21)
• InChIKey: XKIVWQSLSLIPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{4-[2-(dimethylcarbamoyl)phenyl]phenyl}carbamate
• IUPAC传统名: methyl N-{4-[2-(dimethylcarbamoyl)phenyl]phenyl}carbamate
• 别名: methyl {2'-[(dimethylamino)carbonyl]biphenyl-4-yl}carbamate

理论计算性质

JChem

• Acid pKa: 13.005026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.775465
• LogD (pH = 7.4): 2.775464
• Log P: 2.775465
• 摩尔折射率: 86.5526 cm^3
• 极化性: 33.358906 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4