3-(4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide

• ChemBase编号: 353439
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCN(CCC(=O)N)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O3/c26-21-7-3-2-6-20(21)23-18-29(17-19-5-1-4-8-22(19)33-23)12-10-25(32)30-15-13-28(14-16-30)11-9-24(27)31/h1-8,23H,9-18H2,(H2,27,31)
• InChIKey: VKTMJLMKEZXMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.28616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6374002
• LogD (pH = 7.4): 0.66959167
• Log P: 1.6229671
• 摩尔折射率: 124.65 cm^3
• 极化性: 48.20847 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -1.68
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7