N-[2-(3-fluorophenyl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 326502
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCCc1cc(F)ccc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3/c1-15-12-24(13-17-6-7-19(26-2)11-20(17)27-15)14-21(25)23-9-8-16-4-3-5-18(22)10-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,23,25)
• InChIKey: JFIDSXZRACJOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.560622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.020914
• LogD (pH = 7.4): 2.8607712
• Log P: 2.8949032
• 摩尔折射率: 102.3644 cm^3
• 极化性: 39.510822 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5