7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 680893
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: c1([nH]nc(c1)CC)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C15H18ClN3O/c1-2-13-8-14(18-17-13)10-19-5-6-20-15-4-3-12(16)7-11(15)9-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,18)
• InChIKey: NAKKZIJRRLWCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.546465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5565786
• LogD (pH = 7.4): 2.9614425
• Log P: 2.9700553
• 摩尔折射率: 81.2956 cm^3
• 极化性: 31.026493 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: 2.92
• LOG S: -2.81
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3