N-butyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 792243
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(C/C=C/c1ccccc1)CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-4-5-13-23(14-9-12-16-10-7-6-8-11-16)18(24)15-17-19(25)22(3)20(26)21(17)2/h6-12,17H,4-5,13-15H2,1-3H3/b12-9+
• InChIKey: NNOAZDKMHQTYDI-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: N-butyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-butyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.178357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2227812
• LogD (pH = 7.4): 2.2227812
• Log P: 2.2227814
• 摩尔折射率: 101.7892 cm^3
• 极化性: 38.842278 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8