9-methoxy-7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 627155
• 分子式: C23H25NO2S
• 平均质量: 379.5151
• 单一同位素质量: 379.16060005
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(s1)C)c1ccccc1C
• InChI: InChI=1S/C23H25NO2S/c1-16-6-4-5-7-21(16)18-12-19-14-24(15-20-9-8-17(2)27-20)10-11-26-23(19)22(13-18)25-3/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: GMTXHMQTFKWQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(2-methylphenyl)-4-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6283007
• LogD (pH = 7.4): 5.3508015
• Log P: 5.8716373
• 摩尔折射率: 112.2943 cm^3
• 极化性: 44.431763 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.2
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3