1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 334738
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(CC(=O)N2CCN(c3ncccn3)CC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C23H25N5O2S/c29-22(27-9-11-28(12-10-27)23-24-7-3-8-25-23)16-26-14-18-4-1-2-5-20(18)30-21(15-26)19-6-13-31-17-19/h1-8,13,17,21H,9-12,14-16H2
• InChIKey: FIQDOFJXOIODFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-2-(3-thienyl)-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): 1.4877026
• LogD (pH = 7.4): 2.674133
• Log P: 2.7620368
• 摩尔折射率: 121.3426 cm^3
• 极化性: 46.047024 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.99
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4