(4aR,8aR)-4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 847747
• 分子式: C13H20ClN3O
• 平均质量: 269.7704
• 单一同位素质量: 269.12948996
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C13H20ClN3O/c1-9-13(14)10(16-15-9)8-17-6-7-18-12-5-3-2-4-11(12)17/h11-12H,2-8H2,1H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: SHMQCKKCFLKLRJ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 13.743071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5795367
• LogD (pH = 7.4): 2.0588982
• Log P: 2.070211
• 摩尔折射率: 72.7198 cm^3
• 极化性: 28.1514 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.06
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2