3-[2-(carbamoylmethoxy)-5-methylphenyl]-N-cyclopropylbenzamide

• ChemBase编号: 687545
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(NC1CC1)c1cc(c2c(OCC(=O)N)ccc(c2)C)ccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1c1cccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C19H20N2O3/c1-12-5-8-17(24-11-18(20)22)16(9-12)13-3-2-4-14(10-13)19(23)21-15-6-7-15/h2-5,8-10,15H,6-7,11H2,1H3,(H2,20,22)(H,21,23)
• InChIKey: QXVGGQOPSYYVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(carbamoylmethoxy)-5-methylphenyl]-N-cyclopropylbenzamide
• IUPAC传统名: 3-[2-(carbamoylmethoxy)-5-methylphenyl]-N-cyclopropylbenzamide
• 别名: 2'-(2-amino-2-oxoethoxy)-N-cyclopropyl-5'-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.975834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1871426
• LogD (pH = 7.4): 2.1871428
• Log P: 2.1871428
• 摩尔折射率: 91.7917 cm^3
• 极化性: 36.23318 Å^3
• 极化表面积: 81.42 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: 1.73
• LOG S: -3.04
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6