3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 359874
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCN(c3nc(ccc3)C)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H31FN4O2/c1-21-7-6-12-27(30-21)32-15-17-33(18-16-32)28(34)13-14-31-19-22-8-2-5-11-25(22)35-26(20-31)23-9-3-4-10-24(23)29/h2-12,26H,13-20H2,1H3
• InChIKey: NRVXBMZGHBFEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-(2-fluorophenyl)-4-{3-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1391235
• LogD (pH = 7.4): 3.208007
• Log P: 4.114189
• 摩尔折射率: 135.2904 cm^3
• 极化性: 51.53405 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.81
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5