7-(1-benzothiophen-3-yl)-4-(2-fluorobenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 789189
• 分子式: C28H24FNO4S
• 平均质量: 489.5578632
• 单一同位素质量: 489.14100747
• SMILES: C(=O)(N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1csc2c1cccc2
• InChI: InChI=1S/C28H24FNO4S/c29-24-7-3-1-6-22(24)28(31)30-10-12-33-27-19(15-30)13-18(14-25(27)34-20-9-11-32-16-20)23-17-35-26-8-4-2-5-21(23)26/h1-8,13-14,17,20H,9-12,15-16H2
• InChIKey: KLKXKWWGTIKJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(2-fluorobenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2-fluorobenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(2-fluorobenzoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.076022
• LogD (pH = 7.4): 5.076022
• Log P: 5.076022
• 摩尔折射率: 132.8026 cm^3
• 极化性: 52.985874 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.78
• LOG S: -6.45
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4