5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 417903
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H26N2O3/c1-16-11-12-19(13-17(16)2)28-15-20-14-22(25-29-20)24(27)26(3)23-10-6-8-18-7-4-5-9-21(18)23/h4-5,7,9,11-14,23H,6,8,10,15H2,1-3H3
• InChIKey: QOBDOPRBGWASNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2485456
• LogD (pH = 7.4): 5.2485456
• Log P: 5.2485456
• 摩尔折射率: 113.8299 cm^3
• 极化性: 42.780735 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5