N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 694293
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(N(Cc1onc(c1)C)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H20N2O3/c1-13-10-18(24-20-13)12-21(3)19(22)14(2)23-17-9-8-15-6-4-5-7-16(15)11-17/h4-11,14H,12H2,1-3H3
• InChIKey: RGAHVBJZJMXVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.259583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6325939
• LogD (pH = 7.4): 2.6325982
• Log P: 2.6325982
• 摩尔折射率: 91.6891 cm^3
• 极化性: 36.255875 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5