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

• ChemBase编号: 550733
• 分子式: C28H24FNO4S
• 平均质量: 489.5578632
• 单一同位素质量: 489.14100747
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2cc(F)ccc2)C3)csc2c1cccc2
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1csc2c1cccc2
• InChI: InChI=1S/C28H24FNO4S/c29-21-5-3-4-18(13-21)28(31)30-9-11-33-27-20(15-30)12-19(14-25(27)34-22-8-10-32-16-22)24-17-35-26-7-2-1-6-23(24)26/h1-7,12-14,17,22H,8-11,15-16H2
• InChIKey: KFDAGSYDYGPKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3-fluorobenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3-fluorobenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3-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: 52.98439 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: -6.6
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4