7-(1-benzothiophen-3-yl)-9-ethoxy-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 736855
• 分子式: C25H21N5O3S
• 平均质量: 471.53094
• 单一同位素质量: 471.13651056
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OCC)OCC1
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)c1nn2c(n1)nccc2)c1csc2c1cccc2
• InChI: InChI=1S/C25H21N5O3S/c1-2-32-20-13-16(19-15-34-21-7-4-3-6-18(19)21)12-17-14-29(10-11-33-22(17)20)24(31)23-27-25-26-8-5-9-30(25)28-23/h3-9,12-13,15H,2,10-11,14H2,1H3
• InChIKey: VOJIWROJZKSEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-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): 4.3634515
• LogD (pH = 7.4): 4.3634515
• Log P: 4.3634515
• 摩尔折射率: 140.9325 cm^3
• 极化性: 50.892773 Å^3
• 极化表面积: 81.85 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: 7
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.75
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2