N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 832856
• 分子式: C24H24FN3O2S
• 平均质量: 437.5296632
• 单一同位素质量: 437.15732624
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CSc1ncccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H24FN3O2S/c25-20-9-3-2-8-19(20)22-16-28(15-18-7-1-4-10-21(18)30-22)14-13-26-23(29)17-31-24-11-5-6-12-27-24/h1-12,22H,13-17H2,(H,26,29)
• InChIKey: NKHMEJBDRALYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.574868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6961699
• LogD (pH = 7.4): 3.8270936
• Log P: 3.9024944
• 摩尔折射率: 121.5497 cm^3
• 极化性: 46.895164 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7