2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 417226
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C14H18N4O4/c1-17(13(20)8-18-12(19)6-15-14(18)21)7-10-9-4-2-3-5-11(9)22-16-10/h2-8H2,1H3,(H,15,21)
• InChIKey: OYBUQFUTKORACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.352721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7213149
• LogD (pH = 7.4): -0.72136116
• Log P: -0.7213133
• 摩尔折射率: 76.6891 cm^3
• 极化性: 28.754063 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.15
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4