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

• ChemBase编号: 497610
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C19H17N5O3/c1-24(12-15-9-10-26-22-15)17-8-5-14(11-20-17)19-21-18(23-27-19)13-3-6-16(25-2)7-4-13/h3-11H,12H2,1-2H3
• InChIKey: DCGKWPUZMKNMMT-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-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-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): 3.8684106
• LogD (pH = 7.4): 3.9463115
• Log P: 3.9474053
• 摩尔折射率: 121.7676 cm^3
• 极化性: 38.015823 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: 2.84
• LOG S: -4.17
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5