7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 437927
• 分子式: C28H23F3N2O4S
• 平均质量: 540.5534296
• 单一同位素质量: 540.13306289
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H23F3N2O4S/c29-28(30,31)20-7-5-17(6-8-20)27(34)33-10-12-36-25-19(15-33)13-18(14-23(25)37-21-9-11-35-16-21)26-32-22-3-1-2-4-24(22)38-26/h1-8,13-14,21H,9-12,15-16H2
• InChIKey: BFQBXNNWDRCLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-9-(tetrahydro-3-furanyloxy)-4-[4-(trifluoromethyl)benzoyl]-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): 5.45277
• LogD (pH = 7.4): 5.4529133
• Log P: 5.4529147
• 摩尔折射率: 146.2559 cm^3
• 极化性: 52.792717 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.75
• LOG S: -7.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4