N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 590388
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2c(OC)cccc2)C2CC2)ccc1C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C1CC1
• InChI: InChI=1S/C22H25N3O3/c1-15-7-8-16(13-19(15)24-12-11-23-22(24)27)21(26)25(18-9-10-18)14-17-5-3-4-6-20(17)28-2/h3-8,13,18H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: DFJLINXXMVJAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.637408
• LogD (pH = 7.4): 2.637408
• Log P: 2.637408
• 摩尔折射率: 107.8413 cm^3
• 极化性: 40.8008 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.66
• LOG S: -4.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6