9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 524944
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: n1(c(CN2Cc3c(c(cc(c3)c3ccc(SC)cc3)OC)OCC2)ccc1)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H27N3O2S/c1-31-25-17-21(20-8-10-24(33-2)11-9-20)16-22-18-29(14-15-32-27(22)25)19-23-6-5-13-30(23)26-7-3-4-12-28-26/h3-13,16-17H,14-15,18-19H2,1-2H3
• InChIKey: OHUFYEIRZIAPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 4.019971
• LogD (pH = 7.4): 5.4886928
• Log P: 5.6859956
• 摩尔折射率: 145.8523 cm^3
• 极化性: 53.5699 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.62
• LOG S: -5.05
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4