N-[3-(3-ethylphenoxy)propyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 407659
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-15-8-6-9-16(12-15)23-11-7-10-21(4)19(22)17-13-18(14(2)3)24-20-17/h6,8-9,12-14H,5,7,10-11H2,1-4H3
• InChIKey: OIMURQBUQCJRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-5-isopropyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.77069
• LogD (pH = 7.4): 3.77069
• Log P: 3.77069
• 摩尔折射率: 95.2049 cm^3
• 极化性: 35.846485 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8