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

• ChemBase编号: 602320
• 分子式: C24H25NO5S2
• 平均质量: 471.589
• 单一同位素质量: 471.11741491
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1sccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H25NO5S2/c1-17-5-2-3-6-21(17)18-13-19-15-25(32(26,27)23-7-4-12-31-23)9-11-29-24(19)22(14-18)30-20-8-10-28-16-20/h2-7,12-14,20H,8-11,15-16H2,1H3
• InChIKey: ICVFWAPZRFQTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-yloxy)-4-(thiophene-2-sulfonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 4.2725453
• LogD (pH = 7.4): 4.2725453
• Log P: 4.2725453
• 摩尔折射率: 123.6325 cm^3
• 极化性: 50.059227 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.13
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4