N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 589498
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)CCc1nnc(o1)c1noc(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11-10-15(22-26-11)18-21-20-17(25-18)9-8-16(23)19-12(2)13-4-6-14(24-3)7-5-13/h4-7,10,12H,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1
• InChIKey: OJKNCFCEMNPSTG-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.576468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2774506
• LogD (pH = 7.4): 1.2774506
• Log P: 1.2774507
• 摩尔折射率: 105.8524 cm^3
• 极化性: 36.063652 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -4.21
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6