N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 731068
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O5/c19-13(8-18-14(20)7-17-15(18)21)16-6-5-10-9-22-11-3-1-2-4-12(11)23-10/h1-4,10H,5-9H2,(H,16,19)(H,17,21)
• InChIKey: YHPYWOBLRJVVPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.763737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8972477
• LogD (pH = 7.4): -0.89726603
• Log P: -0.89724743
• 摩尔折射率: 78.3283 cm^3
• 极化性: 30.556023 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.41
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5