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

• ChemBase编号: 764890
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)Cc1cscc1
• InChI: InChI=1S/C24H27N5O2S/c30-23(15-20-4-13-32-18-20)29-11-12-31-22-3-2-19(14-21(22)17-29)16-27-7-9-28(10-8-27)24-25-5-1-6-26-24/h1-6,13-14,18H,7-12,15-17H2
• InChIKey: FRLITKKZVTVZOM-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)-2-(thiophen-3-yl)ethan-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)-2-(thiophen-3-yl)ethanone
• 别名: 7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(3-thienylacetyl)-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): 1.2574233
• LogD (pH = 7.4): 2.6859787
• Log P: 2.8620348
• 摩尔折射率: 126.8954 cm^3
• 极化性: 47.88364 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: 3.19
• LOG S: -3.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5