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

• ChemBase编号: 723125
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCCOc1c(ccc(c1)C)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)C)C
• InChI: InChI=1S/C19H27N3O4/c1-13-7-8-14(2)16(11-13)26-10-6-9-20(3)17(23)12-15-18(24)22(5)19(25)21(15)4/h7-8,11,15H,6,9-10,12H2,1-5H3
• InChIKey: NZNBJNBVPJEYKO-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-(2,5-dimethylphenoxy)propyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[3-(2,5-dimethylphenoxy)propyl]-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[3-(2,5-dimethylphenoxy)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.190887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2953455
• LogD (pH = 7.4): 1.2953455
• Log P: 1.2953457
• 摩尔折射率: 98.4844 cm^3
• 极化性: 37.72382 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.59
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7