N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 484826
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)Cc1cnc2n(c1)ncn2)CCOc1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O3/c1-3-22(7-8-26-16-6-4-5-15(10-16)25-2)17(24)9-14-11-19-18-20-13-21-23(18)12-14/h4-6,10-13H,3,7-9H2,1-2H3
• InChIKey: SEPWXEOYWYMOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3338957
• LogD (pH = 7.4): 1.3338966
• Log P: 1.3338966
• 摩尔折射率: 108.2921 cm^3
• 极化性: 36.593136 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.2
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8