N-(furan-2-ylmethyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 856920
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1ccco1)C)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-22(11-10-16-7-4-3-5-8-16)14-18-13-19(21-26-18)20(24)23(2)15-17-9-6-12-25-17/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: ILCQBKUJVXTVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4335148
• LogD (pH = 7.4): 2.1570477
• Log P: 2.680886
• 摩尔折射率: 100.7911 cm^3
• 极化性: 37.705994 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 8