N-[2-(2,3-dimethoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 860797
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2c(c(OC)ccc2)OC)ccc1C
• Canonical SMILES: COc1c(CCNC(=O)c2ccc(c(c2)N2CCNC2=O)C)cccc1OC
• InChI: InChI=1S/C21H25N3O4/c1-14-7-8-16(13-17(14)24-12-11-23-21(24)26)20(25)22-10-9-15-5-4-6-18(27-2)19(15)28-3/h4-8,13H,9-12H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: YYVCCSFPSAIZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.82427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.079157
• LogD (pH = 7.4): 2.0791574
• Log P: 2.0791574
• 摩尔折射率: 106.9516 cm^3
• 极化性: 40.381138 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7