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

• ChemBase编号: 433948
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C20H19N5O3/c1-25(13-16-9-10-27-23-16)19-8-5-15(12-21-19)20-22-18(24-28-20)11-14-3-6-17(26-2)7-4-14/h3-10,12H,11,13H2,1-2H3
• InChIKey: JNWPYJDCFNNUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)methyl]-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)methyl]-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-methoxybenzyl)-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): 3.8307662
• LogD (pH = 7.4): 3.9090827
• Log P: 3.9101832
• 摩尔折射率: 115.7028 cm^3
• 极化性: 39.10307 Å^3
• 极化表面积: 90.31 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6