5-fluoro-4-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 666100
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: n1c(c(cnc1NCC1Cc2c(OCC1)cccc2)F)OC
• Canonical SMILES: COc1nc(NCC2CCOc3c(C2)cccc3)ncc1F
• InChI: InChI=1S/C16H18FN3O2/c1-21-15-13(17)10-19-16(20-15)18-9-11-6-7-22-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,18,19,20)
• InChIKey: FHCWZQCUWQGFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-4-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
• 别名: 5-fluoro-4-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.708863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.971035
• LogD (pH = 7.4): 2.972244
• Log P: 2.9722595
• 摩尔折射率: 83.027 cm^3
• 极化性: 30.571873 Å^3

Provided by Chembridge

• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.89