2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 762919
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1[nH]c(=O)c2c(n1)cccc2)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H19N5O4/c1-21-12(16(25)22(2)17(21)26)9-14(23)18-8-7-13-19-11-6-4-3-5-10(11)15(24)20-13/h3-6,12H,7-9H2,1-2H3,(H,18,23)(H,19,20,24)
• InChIKey: IFZNLWYUHATTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.896254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9507228
• LogD (pH = 7.4): -0.9484419
• Log P: -0.9474003
• 摩尔折射率: 93.6179 cm^3
• 极化性: 34.574493 Å^3
• 极化表面积: 111.18 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: -1.79
• LOG S: -1.59
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 5