3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 380936
• 分子式: C29H38FN3O3
• 平均质量: 495.6287232
• 单一同位素质量: 495.28972031
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCC(C(N3CCOCC3)C)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H38FN3O3/c1-22(32-16-18-35-19-17-32)23-10-14-33(15-11-23)29(34)12-13-31-20-24-6-2-5-9-27(24)36-28(21-31)25-7-3-4-8-26(25)30/h2-9,22-23,28H,10-21H2,1H3
• InChIKey: GXOHYBFAOQOUPM-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-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 2-(2-fluorophenyl)-4-(3-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-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): -1.5038236
• LogD (pH = 7.4): 2.03344
• Log P: 3.5532756
• 摩尔折射率: 139.7561 cm^3
• 极化性: 54.315342 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.04
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6