N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 770633
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12C(C(=O)NCc3cc4c(OC(C4)(C)C)cc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H24N2O4/c1-22(2)11-14-8-13(4-7-19(14)28-22)12-23-21(26)17-10-20(25)24-18-6-5-15(27-3)9-16(17)18/h4-9,17H,10-12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: ZMJSWGCBEKWVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.163301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3022676
• LogD (pH = 7.4): 2.3022676
• Log P: 2.3022676
• 摩尔折射率: 107.0503 cm^3
• 极化性: 40.557648 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4