5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 511940
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(CC(C1)Oc1cc(ccc1)CC)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C18H23N3O2/c1-3-14-5-4-6-16(7-14)23-17-11-21(12-17)10-15-8-19-18(13-22-2)20-9-15/h4-9,17H,3,10-13H2,1-2H3
• InChIKey: JBYVNEZFRLKBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• 别名: 5-{[3-(3-ethylphenoxy)-1-azetidinyl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2438152
• LogD (pH = 7.4): 2.654208
• Log P: 2.663008
• 摩尔折射率: 90.2384 cm^3
• 极化性: 34.94691 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.9
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7