5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 582471
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H19N3O4S/c1-24(12-20-22-9-10-29-20)21(25)17-11-14(28-23-17)13-27-19-8-7-18(26-2)15-5-3-4-6-16(15)19/h3-11H,12-13H2,1-2H3
• InChIKey: QAICGALUZKLZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7964811
• LogD (pH = 7.4): 2.7966723
• Log P: 2.7966747
• 摩尔折射率: 109.0145 cm^3
• 极化性: 42.353077 Å^3
• 极化表面积: 77.69 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: 2.59
• LOG S: -3.99
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6