7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 721590
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccn3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H31N5O2S/c33-26(25-23-5-2-1-4-21(23)19-35-25)32-14-15-34-24-7-6-20(16-22(24)18-32)17-30-10-12-31(13-11-30)27-28-8-3-9-29-27/h3,6-9,16,19H,1-2,4-5,10-15,17-18H2
• InChIKey: ZRDGJKYKKKBPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 2.8619716
• LogD (pH = 7.4): 4.290514
• Log P: 4.4665627
• 摩尔折射率: 140.1103 cm^3
• 极化性: 52.31473 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: 3.61
• LOG S: -4.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4