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

• ChemBase编号: 372856
• 分子式: C15H17N3O6
• 平均质量: 335.31198
• 单一同位素质量: 335.11173528
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H17N3O6/c1-22-10-5-12-11(23-2-3-24-12)4-9(10)6-16-13(19)8-18-14(20)7-17-15(18)21/h4-5H,2-3,6-8H2,1H3,(H,16,19)(H,17,21)
• InChIKey: USZVJHMBPDCCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2518939
• LogD (pH = 7.4): -1.2519424
• Log P: -1.2518933
• 摩尔折射率: 80.7795 cm^3
• 极化性: 31.285486 Å^3
• 极化表面积: 106.2 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: 2
• Log P: -1.01
• LOG S: -2.09
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 5