methyl 2-{[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate

• ChemBase编号: 378780
• 分子式: C29H31NO7S
• 平均质量: 537.62394
• 单一同位素质量: 537.18212334
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C29H31NO7S/c1-20-7-3-4-8-24(20)22-15-23-17-30(38(32,33)27-10-6-5-9-25(27)29(31)34-2)12-14-36-28(23)26(16-22)37-19-21-11-13-35-18-21/h3-10,15-16,21H,11-14,17-19H2,1-2H3
• InChIKey: MKINHLLOTOOBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]benzoate
• 别名: methyl 2-{[7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.447133
• LogD (pH = 7.4): 4.447133
• Log P: 4.447133
• 摩尔折射率: 144.3757 cm^3
• 极化性: 57.64031 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.05
• LOG S: -5.23
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6