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

• ChemBase编号: 444548
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: c12CN(Cc3nc(ncc3)CC)CCOc1ccc(c2)Cl
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H18ClN3O/c1-2-16-18-6-5-14(19-16)11-20-7-8-21-15-4-3-13(17)9-12(15)10-20/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: JXNYBSWJZZTNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(2-ethylpyrimidin-4-yl)methyl]-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): 3.0160146
• LogD (pH = 7.4): 3.2120328
• Log P: 3.2152033
• 摩尔折射率: 83.9057 cm^3
• 极化性: 32.430637 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.19
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3