1-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-fluorophenyl)azepane

• ChemBase编号: 647745
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: N1(C(c2cc(F)ccc2)CCCCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3/c1-2-19-21-12-15(13-22-19)14-23-10-5-3-4-9-18(23)16-7-6-8-17(20)11-16/h6-8,11-13,18H,2-5,9-10,14H2,1H3
• InChIKey: XGQVLVLUSWCUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-fluorophenyl)azepane
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-fluorophenyl)azepane
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-fluorophenyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9511179
• LogD (pH = 7.4): 3.7005422
• Log P: 4.2847476
• 摩尔折射率: 91.7585 cm^3
• 极化性: 35.069824 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.1
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4