3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(4-fluorophenyl)ethyl]propanamide

• ChemBase编号: 628565
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: c12c(OC(CN(C1)CCC(=O)NC(c1ccc(cc1)F)C)C)ccc(c2)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H27FN2O2/c1-15-4-9-21-19(12-15)14-25(13-16(2)27-21)11-10-22(26)24-17(3)18-5-7-20(23)8-6-18/h4-9,12,16-17H,10-11,13-14H2,1-3H3,(H,24,26)
• InChIKey: FARFBMZOBFYIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.894986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1597575
• LogD (pH = 7.4): 2.9271066
• Log P: 3.9309223
• 摩尔折射率: 105.3056 cm^3
• 极化性: 40.584747 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: 4.66
• LOG S: -5.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5