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

• ChemBase编号: 546953
• 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(C(c2nocc2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(C(c1nocc1)C)C
• InChI: InChI=1S/C20H19N5O3/c1-13(17-10-11-27-23-17)25(2)18-9-6-15(12-21-18)20-22-19(24-28-20)14-4-7-16(26-3)8-5-14/h4-13H,1-3H3
• InChIKey: UTZFIBHXLHMPNY-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-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• 别名: N-[1-(3-isoxazolyl)ethyl]-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3979454
• LogD (pH = 7.4): 4.4708834
• Log P: 4.4719014
• 摩尔折射率: 126.2615 cm^3
• 极化性: 39.85404 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: 3.15
• LOG S: -4.58
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5