methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)benzoate

• ChemBase编号: 723852
• 分子式: C26H27NO4S
• 平均质量: 449.56188
• 单一同位素质量: 449.16607935
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C26H27NO4S/c1-29-24-15-21(19-8-10-23(32-3)11-9-19)14-22-17-27(12-13-31-25(22)24)16-18-4-6-20(7-5-18)26(28)30-2/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: IVUPBSIBALCWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)benzoate
• 别名: methyl 4-{[9-methoxy-7-[4-(methylthio)phenyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7490032
• LogD (pH = 7.4): 5.2265577
• Log P: 5.4311676
• 摩尔折射率: 130.0911 cm^3
• 极化性: 51.54286 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.86
• LOG S: -5.47
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4