N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 378742
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CN1CC(=O)NC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O5/c1-14-2-4-15(5-3-14)9-23(20(26)12-24-11-19(25)22-21(24)27)10-16-6-7-17-18(8-16)29-13-28-17/h2-8H,9-13H2,1H3,(H,22,25,27)
• InChIKey: HNHNSUDDGMFDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxoimidazolidin-1-yl)-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4774168
• LogD (pH = 7.4): 1.474857
• Log P: 1.4774495
• 摩尔折射率: 103.6763 cm^3
• 极化性: 39.98509 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6