N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 607866
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCc1c3c(cnc1C)CNCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N5O3/c1-10-14(13-4-5-20-7-12(13)8-21-10)9-22-17(25)11-2-3-15-16(6-11)24-19(27)18(26)23-15/h2-3,6,8,20H,4-5,7,9H2,1H3,(H,22,25)(H,23,26)(H,24,27)
• InChIKey: XSSQTCRDPRXKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.061985
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.0860581
• LogD (pH = 7.4): -1.5541279
• Log P: -0.34253377
• 摩尔折射率: 102.5151 cm^3
• 极化性: 37.085594 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.57
• LOG S: -1.39
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 3