N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 718305
• 分子式: C21H19N5O5S
• 平均质量: 453.47106
• 单一同位素质量: 453.11068973
• SMILES: n1c(oc(c1CNC(=O)c1nsnc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1nsnc1
• InChI: InChI=1S/C21H19N5O5S/c1-12-16(9-22-19(27)17-10-23-32-26-17)25-21(30-12)13-3-5-14(6-4-13)24-20(28)18-8-7-15(31-18)11-29-2/h3-8,10H,9,11H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: KCYLMBWPUUJABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.815791
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7359345
• LogD (pH = 7.4): 1.7357861
• Log P: 1.7359414
• 摩尔折射率: 128.8574 cm^3
• 极化性: 43.563347 Å^3
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.64
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 7