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

• ChemBase编号: 339575
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1ccc(cc1)SC
• InChI: InChI=1S/C23H25N3O3S/c1-15-11-20(25(2)24-15)23(27)26-9-10-29-22-18(14-26)12-17(13-21(22)28-3)16-5-7-19(30-4)8-6-16/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: DJTUNBOSGVDTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 3.2633986
• LogD (pH = 7.4): 3.2635162
• Log P: 3.2635176
• 摩尔折射率: 131.7673 cm^3
• 极化性: 46.90443 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2