N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 861569
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(cc(o1)CN(C(=O)CN(Cc1ncccc1)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(Cc1onc(c1)c1ccccc1)C)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-23(13-17-10-6-7-11-21-17)15-20(25)24(2)14-18-12-19(22-26-18)16-8-4-3-5-9-16/h3-12H,13-15H2,1-2H3
• InChIKey: WNPSGVWKFFMVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~1~-[(3-phenyl-5-isoxazolyl)methyl]-N~2~-(2-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3905185
• LogD (pH = 7.4): 1.9252576
• Log P: 1.9389302
• 摩尔折射率: 100.3181 cm^3
• 极化性: 39.745693 Å^3
• 极化表面积: 62.47 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: 1.27
• LOG S: -1.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7