1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butane-1,4-dione

• ChemBase编号: 497545
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c34-25(23-5-2-1-3-6-23)8-10-27(35)33-17-18-36-26-9-7-22(19-24(26)21-33)20-31-13-15-32(16-14-31)28-29-11-4-12-30-28/h1-7,9,11-12,19H,8,10,13-18,20-21H2
• InChIKey: PUSBAMWFHWBLDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butane-1,4-dione
• IUPAC传统名: 1-phenyl-4-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butane-1,4-dione
• 别名: 4-oxo-1-phenyl-4-[7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-butanone

理论计算性质

JChem

• Acid pKa: 14.943744
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.221743
• LogD (pH = 7.4): 2.6502986
• Log P: 2.8263547
• 摩尔折射率: 139.7781 cm^3
• 极化性: 52.96476 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7