2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 621379
• 分子式: C22H21FN2O2S
• 平均质量: 396.4777432
• 单一同位素质量: 396.13077714
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1cscc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCc1ccsc1
• InChI: InChI=1S/C22H21FN2O2S/c23-19-7-3-2-6-18(19)21-13-25(12-17-5-1-4-8-20(17)27-21)14-22(26)24-11-16-9-10-28-15-16/h1-10,15,21H,11-14H2,(H,24,26)
• InChIKey: DUAZSDZDZIEQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.47504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1570823
• LogD (pH = 7.4): 3.8870826
• Log P: 3.9120204
• 摩尔折射率: 108.116 cm^3
• 极化性: 41.54596 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5