8-chloro-2-ethyl-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 412734
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: N1(Cc2c(OC(C1)CC)cc(cc2)Cl)Cc1n[nH]cc1
• Canonical SMILES: CCC1CN(Cc2n[nH]cc2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C15H18ClN3O/c1-2-14-10-19(9-13-5-6-17-18-13)8-11-3-4-12(16)7-15(11)20-14/h3-7,14H,2,8-10H2,1H3,(H,17,18)
• InChIKey: QQUFBKNOYANWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-ethyl-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-chloro-2-ethyl-4-(1H-pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-chloro-2-ethyl-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.190815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7196615
• LogD (pH = 7.4): 3.2262902
• Log P: 3.2387176
• 摩尔折射率: 80.6203 cm^3
• 极化性: 31.114737 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.74
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2