N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 351435
• 分子式: C23H23FN2O2S
• 平均质量: 410.5043232
• 单一同位素质量: 410.14642721
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1c(ccs1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1CN(CCNC(=O)c2sccc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H23FN2O2S/c1-16-10-13-29-22(16)23(27)25-11-12-26-14-17-6-2-5-9-20(17)28-21(15-26)18-7-3-4-8-19(18)24/h2-10,13,21H,11-12,14-15H2,1H3,(H,25,27)
• InChIKey: GQQZWCSIPKOAAM-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.782296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6695395
• LogD (pH = 7.4): 4.7487974
• Log P: 4.8147283
• 摩尔折射率: 113.5893 cm^3
• 极化性: 43.1078 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: 4.73
• LOG S: -5.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5