1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 833047
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CCCc1cccs1
• InChI: InChI=1S/C26H31N5O2S/c32-25(6-1-4-23-5-2-17-34-23)31-15-16-33-24-8-7-21(18-22(24)20-31)19-29-11-13-30(14-12-29)26-27-9-3-10-28-26/h2-3,5,7-10,17-18H,1,4,6,11-16,19-20H2
• InChIKey: FKNYKUNFFWBJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: 7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-[4-(2-thienyl)butanoyl]-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): 2.2789998
• LogD (pH = 7.4): 3.7075553
• Log P: 3.8836114
• 摩尔折射率: 136.0355 cm^3
• 极化性: 51.564777 Å^3
• 极化表面积: 61.8 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: 2.15
• LOG S: -4.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7