N-[4-({[(2,3-dimethylphenyl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 459920
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CNC(=O)COc2ccc(NC(=O)CC)cc2)cccc1C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-4-19(23)22-17-8-10-18(11-9-17)25-13-20(24)21-12-16-7-5-6-14(2)15(16)3/h5-11H,4,12-13H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: DRVYHWUGDHDOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(2,3-dimethylphenyl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(2,3-dimethylphenyl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[(2,3-dimethylbenzyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.042583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3998535
• LogD (pH = 7.4): 3.3998532
• Log P: 3.3998535
• 摩尔折射率: 99.5096 cm^3
• 极化性: 37.57627 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7