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

• ChemBase编号: 699876
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1ccc(SC)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)SC)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H29NO4S/c1-28-23-7-5-6-22(26(23)30-3)19-14-20-17-27(12-13-31-25(20)24(15-19)29-2)16-18-8-10-21(32-4)11-9-18/h5-11,14-15H,12-13,16-17H2,1-4H3
• InChIKey: JKNIMXUDYFVMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5544796
• LogD (pH = 7.4): 4.951834
• Log P: 5.112348
• 摩尔折射率: 130.9922 cm^3
• 极化性: 52.170746 Å^3
• 极化表面积: 40.16 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: 4.99
• LOG S: -4.79
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3