4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 383731
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C20H22N4O2S/c1-2-21-20-22-10-14(11-23-20)12-24-5-6-26-19-16(13-24)8-15(9-17(19)25)18-4-3-7-27-18/h3-4,7-11,25H,2,5-6,12-13H2,1H3,(H,21,22,23)
• InChIKey: LDQIPVSPFBLBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.329535
• LogD (pH = 7.4): 2.9916556
• Log P: 3.0155892
• 摩尔折射率: 109.2672 cm^3
• 极化性: 41.991608 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.21
• LOG S: -2.87
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5