7-chloro-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 413099
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c12CN(Cc3cnc(nc3)C(C)C)CCOc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-12(2)17-19-8-13(9-20-17)10-21-5-6-22-16-4-3-15(18)7-14(16)11-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3
• InChIKey: AUUAMYVUSFEOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[(2-isopropylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(2-isopropylpyrimidin-5-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): 3.0826933
• LogD (pH = 7.4): 3.58069
• Log P: 3.5927544
• 摩尔折射率: 89.0024 cm^3
• 极化性: 34.269707 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: 2.44
• LOG S: -2.59
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3