9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 775888
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H24N2O3/c1-14-10-18(23-21-17(14)6-5-7-19(21)25-3)15-11-16-13-24(2)8-9-27-22(16)20(12-15)26-4/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: NPSONLLTMBDMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1501274
• LogD (pH = 7.4): 3.708704
• Log P: 3.9742556
• 摩尔折射率: 105.748 cm^3
• 极化性: 43.594448 Å^3
• 极化表面积: 43.82 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: 0
• Log P: 3.17
• LOG S: -3.56
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3