7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 329120
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1nn2c(c1)nccc2)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H24N4O5/c1-31-19-6-4-7-20(32-2)23(19)16-12-17-15-28(10-11-34-24(17)21(13-16)33-3)25(30)18-14-22-26-8-5-9-29(22)27-18/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: YQQLEYBVTXFCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-(pyrazolo[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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9063034
• LogD (pH = 7.4): 2.906304
• Log P: 2.906304
• 摩尔折射率: 135.906 cm^3
• 极化性: 48.799072 Å^3
• 极化表面积: 87.42 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: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.76
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 2