2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 318300
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(CC(=O)N2CCC(CC2)C)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O2/c1-17-10-12-26(13-11-17)23(27)16-25-14-18-6-2-5-9-21(18)28-22(15-25)19-7-3-4-8-20(19)24/h2-9,17,22H,10-16H2,1H3
• InChIKey: JEWMLILCOIFRJX-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]-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 2-(2-fluorophenyl)-4-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6594172
• LogD (pH = 7.4): 3.7075906
• Log P: 3.7681665
• 摩尔折射率: 107.9849 cm^3
• 极化性: 41.773296 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3