5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 588124
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12nc(sc1c(nn2C)C)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-15-16(20(2)19-11)18-17(24-15)21-8-5-9-23-14-12(10-21)6-4-7-13(14)22-3/h4,6-7H,5,8-10H2,1-3H3
• InChIKey: YUCJVEVUFWZGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7734838
• LogD (pH = 7.4): 2.773573
• Log P: 2.773574
• 摩尔折射率: 105.163 cm^3
• 极化性: 35.864445 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 2