5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 733171
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(nc(cc1N1Cc3c(OCCC1)c(OC)ccc3)C)cc(n2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-13-11-18(23-17(20-13)10-14(2)21-23)22-8-5-9-25-19-15(12-22)6-4-7-16(19)24-3/h4,6-7,10-11H,5,8-9,12H2,1-3H3
• InChIKey: YCIRMLBEEXLJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-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): 2.4102352
• LogD (pH = 7.4): 2.4106085
• Log P: 2.4106133
• 摩尔折射率: 107.0739 cm^3
• 极化性: 36.471764 Å^3
• 极化表面积: 51.89 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: 3.12
• LOG S: -4.33
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 2