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

• ChemBase编号: 400553
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCc1ccccc1)Cc1nocc1
• InChI: InChI=1S/C20H19N5O2/c1-25(14-17-11-12-26-23-17)19-10-8-16(13-21-19)20-22-18(24-27-20)9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9,14H2,1H3
• InChIKey: FHIBGCOZHYEPHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4470463
• LogD (pH = 7.4): 4.5254054
• Log P: 4.5265064
• 摩尔折射率: 113.8406 cm^3
• 极化性: 38.339 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.15
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7