N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 838799
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cc1cc(=O)oc2c1ccc(c2)C)CC
• InChI: InChI=1S/C20H23N3O4/c1-4-6-18-21-17(22-27-18)12-23(5-2)19(24)10-14-11-20(25)26-16-9-13(3)7-8-15(14)16/h7-9,11H,4-6,10,12H2,1-3H3
• InChIKey: OQZHDXLFNIPBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-(7-methyl-2-oxochromen-4-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9682188
• LogD (pH = 7.4): 2.9682188
• Log P: 2.9682188
• 摩尔折射率: 101.9104 cm^3
• 极化性: 38.0605 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 7