9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 510829
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCCSC)C)cccc2OC
• Canonical SMILES: CSCCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C25H30N2O3S/c1-17-13-21(26-24-20(17)7-5-8-22(24)28-2)18-14-19-16-27(9-6-12-31-4)10-11-30-25(19)23(15-18)29-3/h5,7-8,13-15H,6,9-12,16H2,1-4H3
• InChIKey: XSSMARGTKMPGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[3-(methylsulfanyl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[3-(methylsulfanyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-[3-(methylthio)propyl]-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): 2.5782719
• LogD (pH = 7.4): 4.3344812
• Log P: 4.982492
• 摩尔折射率: 127.5853 cm^3
• 极化性: 52.17936 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.29
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4