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

• ChemBase编号: 574615
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: Cc1noc(c1)CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H19N5O3/c1-14-10-17(27-23-14)12-25(2)19-9-8-15(11-21-19)20-22-18(24-28-20)13-26-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
• InChIKey: GJSMUGUIMSHLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6272373
• LogD (pH = 7.4): 3.7044508
• Log P: 3.7055342
• 摩尔折射率: 115.471 cm^3
• 极化性: 39.105812 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: 2.66
• LOG S: -4.84
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7