4-(3-fluorobenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 516832
• 分子式: C27H23FN2O3S
• 平均质量: 474.5465232
• 单一同位素质量: 474.14134183
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C27H23FN2O3S/c28-23-6-1-4-19(15-23)27(31)30-10-12-33-26-22(18-30)14-21(20-5-2-9-29-17-20)16-25(26)32-11-8-24-7-3-13-34-24/h1-7,9,13-17H,8,10-12,18H2
• InChIKey: HBZKRZDRCBEIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorobenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-fluorobenzoyl)-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-fluorobenzoyl)-7-(3-pyridinyl)-9-[2-(2-thienyl)ethoxy]-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): 4.947775
• LogD (pH = 7.4): 5.006301
• Log P: 5.0071144
• 摩尔折射率: 130.0634 cm^3
• 极化性: 50.4429 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6