N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 541746
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CC1Oc3c(C1)cccc3)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O4/c1-22(10-13-8-11-4-2-3-5-16(11)26-13)19(25)12-6-7-14-15(9-12)21-18(24)17(23)20-14/h2-7,9,13H,8,10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NYYXFXSQPKOQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.029961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6732917
• LogD (pH = 7.4): 1.6723378
• Log P: 1.673304
• 摩尔折射率: 97.339 cm^3
• 极化性: 35.454643 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3