N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 354196
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23N3O4/c1-22-15-5-3-2-4-14(15)21-16(18(22)24)17(23)20-13-6-9-26-19(12-13)7-10-25-11-8-19/h2-5,13H,6-12H2,1H3,(H,20,23)
• InChIKey: SOTFDQLVNIEFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.001539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31548977
• LogD (pH = 7.4): 0.31548887
• Log P: 0.31548983
• 摩尔折射率: 97.4249 cm^3
• 极化性: 36.621536 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.61
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2