N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 726693
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-15-10-11-17(13-23-15)27-14-18-12-20(24-28-18)22(26)25(2)21-9-5-7-16-6-3-4-8-19(16)21/h3-4,6,8,10-13,21H,5,7,9,14H2,1-2H3
• InChIKey: TVDZZVZBXLKCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9266884
• LogD (pH = 7.4): 3.1319637
• Log P: 3.1354008
• 摩尔折射率: 106.1821 cm^3
• 极化性: 40.128098 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5