2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(4-hydroxyphenyl)propyl]acetamide

• ChemBase编号: 781128
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1ccc(cc1)O)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCCCc1ccc(cc1)O)C
• InChI: InChI=1S/C16H21N3O4/c1-18-13(15(22)19(2)16(18)23)10-14(21)17-9-3-4-11-5-7-12(20)8-6-11/h5-8,13,20H,3-4,9-10H2,1-2H3,(H,17,21)
• InChIKey: SSSNNIQDIVLYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49491248
• LogD (pH = 7.4): 0.4915826
• Log P: 0.49495512
• 摩尔折射率: 84.0372 cm^3
• 极化性: 32.30166 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.66
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6