2-[6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethan-1-amine

• ChemBase编号: 591062
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(nc(nc(c1)CCN)C)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H19ClN4O/c1-11-19-14(4-5-18)9-16(20-11)21-6-7-22-15-3-2-13(17)8-12(15)10-21/h2-3,8-9H,4-7,10,18H2,1H3
• InChIKey: HUSDXPDUBUGJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethan-1-amine
• IUPAC传统名: 2-[6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpyrimidin-4-yl]ethanamine
• 别名: 2-[6-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5439515
• LogD (pH = 7.4): 0.6470207
• Log P: 2.7859364
• 摩尔折射率: 88.651 cm^3
• 极化性: 33.497925 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.0
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3