1-(1-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 725993
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: N1(CC(=O)N2CCC(N3CCC(=O)NCC3)CC2)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H33FN4O3/c28-23-7-3-2-6-22(23)25-18-30(17-20-5-1-4-8-24(20)35-25)19-27(34)32-13-9-21(10-14-32)31-15-11-26(33)29-12-16-31/h1-8,21,25H,9-19H2,(H,29,33)
• InChIKey: UFNUYIPKNNARFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.53399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5761564
• LogD (pH = 7.4): 0.14851107
• Log P: 1.617792
• 摩尔折射率: 132.2793 cm^3
• 极化性: 51.16124 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4