5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine

• ChemBase编号: 345840
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H19N5O3/c1-13-10-17(27-23-13)12-25(2)18-9-6-15(11-21-18)20-22-19(24-28-20)14-4-7-16(26-3)8-5-14/h4-11H,12H2,1-3H3
• InChIKey: WCPPMDRUTNDDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7864473
• LogD (pH = 7.4): 3.8635683
• Log P: 3.8646502
• 摩尔折射率: 126.7588 cm^3
• 极化性: 39.775497 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.83
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5