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

• ChemBase编号: 391276
• 分子式: C25H27NO3S
• 平均质量: 421.55178
• 单一同位素质量: 421.17116473
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)SC
• InChI: InChI=1S/C25H27NO3S/c1-27-22-8-4-18(5-9-22)16-26-12-13-29-25-21(17-26)14-20(15-24(25)28-2)19-6-10-23(30-3)11-7-19/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: FKXUZSHTIIBFSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4966934
• LogD (pH = 7.4): 5.0274763
• Log P: 5.2700195
• 摩尔折射率: 124.529 cm^3
• 极化性: 49.673912 Å^3
• 极化表面积: 30.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 5.81
• LOG S: -4.79
• 极化表面积: 30.93 Å^2