7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 411355
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n12c(nc(cc1N1Cc3c(OCC1)ccc(c3)Cl)C)cc(n2)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C17H17ClN4O/c1-11-8-17(22-16(19-11)7-12(2)20-22)21-5-6-23-15-4-3-14(18)9-13(15)10-21/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: KMDIHADADKTCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1119924
• LogD (pH = 7.4): 3.1123648
• Log P: 3.1123693
• 摩尔折射率: 100.5501 cm^3
• 极化性: 33.981125 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.58
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 1