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

• ChemBase编号: 733824
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CC1=CCCCC1
• InChI: InChI=1S/C26H33N5O2/c32-25(18-21-5-2-1-3-6-21)31-15-16-33-24-8-7-22(17-23(24)20-31)19-29-11-13-30(14-12-29)26-27-9-4-10-28-26/h4-5,7-10,17H,1-3,6,11-16,18-20H2
• InChIKey: NJSWJOALVFLFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-(1-cyclohexen-1-ylacetyl)-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): 1.5391656
• LogD (pH = 7.4): 2.9677212
• Log P: 3.1437771
• 摩尔折射率: 131.695 cm^3
• 极化性: 49.713375 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5