N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 427889
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13-20(27)25(16-10-6-5-9-15(16)21-13)12-18(26)24(2)11-17-22-19(28-23-17)14-7-3-4-8-14/h5-6,9-10,14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: BBMRURHFRIGWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.221723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8202627
• LogD (pH = 7.4): 1.8202783
• Log P: 1.8202785
• 摩尔折射率: 105.552 cm^3
• 极化性: 38.755657 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.95
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5