5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 717667
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-15-9-10-17(25-15)14-23(3)20(24)19-11-18(26-21-19)13-22(2)12-16-7-5-4-6-8-16/h4-11H,12-14H2,1-3H3
• InChIKey: MUAISUQWEVIKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0282768
• LogD (pH = 7.4): 2.4294512
• Log P: 2.5917861
• 摩尔折射率: 101.1858 cm^3
• 极化性: 37.704247 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.28
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 7