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

• ChemBase编号: 342805
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C15H20N4O4/c1-19(8-11-9-4-2-3-5-12(9)23-18-11)13(20)7-6-10-14(21)17-15(22)16-10/h10H,2-8H2,1H3,(H2,16,17,21,22)
• InChIKey: CKBKKBFDKIMMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2073921
• LogD (pH = 7.4): -0.20988669
• Log P: -0.20735914
• 摩尔折射率: 80.9921 cm^3
• 极化性: 30.574389 Å^3
• 极化表面积: 104.54 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: -0.78
• LOG S: -2.18
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5