methyl 5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 565502
• 分子式: C16H17N3O5S
• 平均质量: 363.38828
• 单一同位素质量: 363.08889166
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H17N3O5S/c1-22-16(21)11-7-10-8-18(3-2-4-19(10)17-11)15(20)14-13-12(9-25-14)23-5-6-24-13/h7,9H,2-6,8H2,1H3
• InChIKey: LNOYJKILRGAEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84734833
• LogD (pH = 7.4): 0.8473485
• Log P: 0.8473485
• 摩尔折射率: 100.7203 cm^3
• 极化性: 33.796707 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.01
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3