4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 429798
• 分子式: C25H28N2O6S
• 平均质量: 484.56462
• 单一同位素质量: 484.16680763
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C25H28N2O6S/c1-16-6-4-5-7-22(16)19-12-20-14-27(34(28,29)25-17(2)26-33-18(25)3)9-11-31-24(20)23(13-19)32-21-8-10-30-15-21/h4-7,12-13,21H,8-11,14-15H2,1-3H3
• InChIKey: SRGBWIZKVSJFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0215821
• LogD (pH = 7.4): 3.0215843
• Log P: 3.0215843
• 摩尔折射率: 128.55 cm^3
• 极化性: 50.91072 Å^3
• 极化表面积: 91.1 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: 8
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.61
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 4