N-cyclopropyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 517274
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(nonc1C)C(=O)NCC(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CNC(=O)c1nonc1C)C1CC1
• InChI: InChI=1S/C17H20N4O3S/c1-11-16(20-24-19-11)17(23)18-9-15(22)21(13-5-6-13)10-12-3-7-14(25-2)8-4-12/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,23)
• InChIKey: YIZNKGINFOVHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-(2-{cyclopropyl[4-(methylthio)benzyl]amino}-2-oxoethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0902753
• LogD (pH = 7.4): 1.090255
• Log P: 1.0902755
• 摩尔折射率: 96.9061 cm^3
• 极化性: 36.116493 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7