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

• ChemBase编号: 315649
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(N2CCN(Cc3cc4CN(CC(CC)CC)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C24H35N5O/c1-3-20(4-2)17-28-14-15-30-23-7-6-21(16-22(23)19-28)18-27-10-12-29(13-11-27)24-25-8-5-9-26-24/h5-9,16,20H,3-4,10-15,17-19H2,1-2H3
• InChIKey: KXDHOIXRXCBJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylbutyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-ethylbutyl)-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-ethylbutyl)-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): -0.22812717
• LogD (pH = 7.4): 2.571202
• Log P: 4.153799
• 摩尔折射率: 123.7427 cm^3
• 极化性: 47.32928 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 3.74
• LOG S: -2.83
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5