N-[(3-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(propan-2-yl)benzamide

• ChemBase编号: 444419
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cccc(c1)N1CCNC1=O)C(C)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)24(14-17-7-4-6-16(3)12-17)20(25)18-8-5-9-19(13-18)23-11-10-22-21(23)26/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,22,26)
• InChIKey: SHOPCAJDDCUSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1028976
• LogD (pH = 7.4): 3.1028976
• Log P: 3.1028976
• 摩尔折射率: 103.3343 cm^3
• 极化性: 39.006073 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5