4-[(2E)-3-phenylprop-2-en-1-yl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 678988
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(N2CCN(Cc3cc4c(OCCN(C4)C/C=C/c4ccccc4)cc3)CC2)ncccn1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H31N5O/c1-2-6-23(7-3-1)8-4-13-30-18-19-33-26-10-9-24(20-25(26)22-30)21-31-14-16-32(17-15-31)27-28-11-5-12-29-27/h1-12,20H,13-19,21-22H2/b8-4+
• InChIKey: WWCCULPZJLCSHA-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-phenylprop-2-en-1-yl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2E)-3-phenylprop-2-en-1-yl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2E)-3-phenyl-2-propen-1-yl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.152337
• LogD (pH = 7.4): 3.900726
• Log P: 4.3547473
• 摩尔折射率: 135.7277 cm^3
• 极化性: 51.250893 Å^3
• 极化表面积: 44.73 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: 3.79
• LOG S: -4.16
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6