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

• ChemBase编号: 630273
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C(=O)(N(CC1Oc2c(C1)cccc2)C)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C19H19N3O3/c1-22(11-14-8-12-4-2-3-5-17(12)25-14)19(24)13-6-7-15-16(9-13)21-18(23)10-20-15/h2-7,9,14,20H,8,10-11H2,1H3,(H,21,23)
• InChIKey: ICDPUEPTNSDXAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4267608
• LogD (pH = 7.4): 1.4267595
• Log P: 1.4267609
• 摩尔折射率: 96.9595 cm^3
• 极化性: 35.367626 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3