N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 629789
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H19N3O3S/c1-12-6-7-25-17(12)10-21(3)18(22)16-8-15(24-20-16)11-23-14-5-4-13(2)19-9-14/h4-9H,10-11H2,1-3H3
• InChIKey: IVDYUENBALHLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(3-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(3-methyl-2-thienyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3641982
• LogD (pH = 7.4): 2.5694735
• Log P: 2.5729105
• 摩尔折射率: 95.9314 cm^3
• 极化性: 35.86986 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6