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

• ChemBase编号: 621768
• 分子式: C28H29NO7S
• 平均质量: 523.59736
• 单一同位素质量: 523.16647327
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C28H29NO7S/c1-19-7-3-4-8-23(19)20-15-21-17-29(37(31,32)26-10-6-5-9-24(26)28(30)33-2)12-14-35-27(21)25(16-20)36-22-11-13-34-18-22/h3-10,15-16,22H,11-14,17-18H2,1-2H3
• InChIKey: ZNXNISDHNQHONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]benzoate
• 别名: methyl 2-{[7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 4.3295846
• LogD (pH = 7.4): 4.3295846
• Log P: 4.3295846
• 摩尔折射率: 139.3921 cm^3
• 极化性: 55.80043 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.75
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 5