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

• ChemBase编号: 593456
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H27N3O2S/c1-28-23-7-5-4-6-22(23)27-25(28)17-29-12-13-31-26-20(16-29)14-19(15-24(26)30-2)18-8-10-21(32-3)11-9-18/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: XUMRZRTWCXWXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 4.174878
• LogD (pH = 7.4): 4.9796653
• Log P: 5.0107913
• 摩尔折射率: 131.2 cm^3
• 极化性: 53.27346 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.4
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3