N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 352120
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C1CCCCCC1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C1CCCCCC1
• InChI: InChI=1S/C17H21N3O3/c1-20(12-6-4-2-3-5-7-12)17(23)11-8-9-13-14(10-11)19-16(22)15(21)18-13/h8-10,12H,2-7H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QCNVSBRIZSFLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-cycloheptyl-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.029833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1734257
• LogD (pH = 7.4): 2.1724715
• Log P: 2.173438
• 摩尔折射率: 89.4222 cm^3
• 极化性: 32.542046 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.69
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2