2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

• ChemBase编号: 831852
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(cc2c(c1)OCCO2)OC)C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H21N3O6/c1-19-11(16(22)20(2)17(19)23)7-15(21)18-9-10-6-13-14(8-12(10)24-3)26-5-4-25-13/h6,8,11H,4-5,7,9H2,1-3H3,(H,18,21)
• InChIKey: XKKGJKJJHZIXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.121027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5792482
• LogD (pH = 7.4): -0.57924825
• Log P: -0.5792482
• 摩尔折射率: 90.1209 cm^3
• 极化性: 34.92871 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.06
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5