4-(2,4-dioxoimidazolidin-1-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 446085
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2c(OCC)cccc2)CC=C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1ccccc1OCC
• InChI: InChI=1S/C22H23N3O4/c1-3-13-24(14-17-7-5-6-8-19(17)29-4-2)21(27)16-9-11-18(12-10-16)25-15-20(26)23-22(25)28/h3,5-12H,1,4,13-15H2,2H3,(H,23,26,28)
• InChIKey: IIDCDCMWRVGDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-(2,4-dioxoimidazolidin-1-yl)-N-(2-ethoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.384149
• LogD (pH = 7.4): 2.37507
• Log P: 2.3842661
• 摩尔折射率: 109.5793 cm^3
• 极化性: 41.44559 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8