2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 323914
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H21N5O4/c1-17(2)14(24)22(15(25)19-17)9-13(23)18-8-10-5-6-11-12(7-10)21(4)16(26)20(11)3/h5-7H,8-9H2,1-4H3,(H,18,23)(H,19,25)
• InChIKey: BTDUDHQQDIDTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.231237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34366286
• LogD (pH = 7.4): -0.34372538
• Log P: -0.34366205
• 摩尔折射率: 92.7347 cm^3
• 极化性: 35.177647 Å^3
• 极化表面积: 102.06 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 105.44 Å^2
• 可自由旋转的化学键: 4