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

• ChemBase编号: 333251
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(N1C(CO)CCCC1)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c24-20-10-3-2-9-19(20)22-14-25(13-17-7-1-4-11-21(17)29-22)15-23(28)26-12-6-5-8-18(26)16-27/h1-4,7,9-11,18,22,27H,5-6,8,12-16H2
• InChIKey: JZVALYGZPCTUOZ-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-[2-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (1-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.0944805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7670201
• LogD (pH = 7.4): 2.7936862
• Log P: 2.8508124
• 摩尔折射率: 109.3988 cm^3
• 极化性: 42.403625 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4