9-methoxy-4-(2-methylpropyl)-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 717742
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)CC(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(C)C)c1ccc(cc1)SC
• InChI: InChI=1S/C21H27NO2S/c1-15(2)13-22-9-10-24-21-18(14-22)11-17(12-20(21)23-3)16-5-7-19(25-4)8-6-16/h5-8,11-12,15H,9-10,13-14H2,1-4H3
• InChIKey: PUOWJKGAUUGXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 5.95
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1768618
• LogD (pH = 7.4): 3.9442642
• Log P: 4.9475207
• 摩尔折射率: 107.1974 cm^3
• 极化性: 43.100403 Å^3
• 极化表面积: 21.7 Å^2