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

• ChemBase编号: 508872
• 分子式: C28H26N2O7S2
• 平均质量: 566.64524
• 单一同位素质量: 566.11814318
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C28H26N2O7S2/c1-34-28(31)21-6-2-5-9-25(21)39(32,33)30-11-13-36-26-19(16-30)14-18(15-23(26)37-20-10-12-35-17-20)27-29-22-7-3-4-8-24(22)38-27/h2-9,14-15,20H,10-13,16-17H2,1H3
• InChIKey: HDGJQOFVGITPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl]benzoate
• 别名: methyl 2-{[7-(1,3-benzothiazol-2-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.3337893
• LogD (pH = 7.4): 4.333932
• Log P: 4.333934
• 摩尔折射率: 155.387 cm^3
• 极化性: 58.682274 Å^3
• 极化表面积: 104.26 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: 9
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.09
• 极化表面积: 104.26 Å^2
• 可自由旋转的化学键: 5