N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 735101
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H22N2O4/c1-24-19-6-4-3-5-15(19)10-18(22(24)26)21(25)23-12-14-9-16-7-8-17(27-2)11-20(16)28-13-14/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,23,25)
• InChIKey: WOFLVUJZASTGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.874076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0959733
• LogD (pH = 7.4): 2.0959735
• Log P: 2.0959735
• 摩尔折射率: 106.1235 cm^3
• 极化性: 40.467896 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4