7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 327189
• 分子式: C25H27NO5S2
• 平均质量: 485.61558
• 单一同位素质量: 485.13306497
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1sccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C25H27NO5S2/c1-18-5-2-3-6-22(18)20-13-21-15-26(33(27,28)24-7-4-12-32-24)9-11-30-25(21)23(14-20)31-17-19-8-10-29-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3
• InChIKey: VIOKGSRDVXCPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-(2-thienylsulfonyl)-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): 4.390094
• LogD (pH = 7.4): 4.390094
• Log P: 4.390094
• 摩尔折射率: 128.6161 cm^3
• 极化性: 51.898956 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.73
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5