4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 532054
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H27N3O2S/c1-16-20(13-25(2)24-16)15-26-9-10-28-23-19(14-26)11-18(12-22(23)27-3)17-5-7-21(29-4)8-6-17/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: JGOALMJDZQQCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.393906
• LogD (pH = 7.4): 3.8148346
• Log P: 3.9869208
• 摩尔折射率: 131.5607 cm^3
• 极化性: 47.4582 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.77
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3