N-[3-(2-methoxyphenyl)phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 501938
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)Nc2cc(c3c(OC)cccc3)ccc2)C(C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C20H23N3O3/c1-14-19(24)22(2)11-12-23(14)20(25)21-16-8-6-7-15(13-16)17-9-4-5-10-18(17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,21,25)
• InChIKey: KEWIYEHQCNJHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxamide
• 别名: N-(2'-methoxybiphenyl-3-yl)-2,4-dimethyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.329949
• LogD (pH = 7.4): 2.3299484
• Log P: 2.329949
• 摩尔折射率: 101.2156 cm^3
• 极化性: 39.49375 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3