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

• ChemBase编号: 598547
• 分子式: C23H25NO2S
• 平均质量: 379.5151
• 单一同位素质量: 379.16060005
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO2S/c1-16-4-6-18(7-5-16)19-12-20-14-24(15-22-17(2)8-11-27-22)9-10-26-23(20)21(13-19)25-3/h4-8,11-13H,9-10,14-15H2,1-3H3
• InChIKey: GNIMIYRWWGDVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(4-methylphenyl)-4-[(3-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): 3.3363528
• LogD (pH = 7.4): 5.0917935
• Log P: 5.7391977
• 摩尔折射率: 112.2792 cm^3
• 极化性: 44.42735 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: 5.92
• LOG S: -5.23
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3