3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 656298
• 分子式: C15H17N5O2S2
• 平均质量: 363.45778
• 单一同位素质量: 363.08236681
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C15H17N5O2S2/c1-8-7-11(12-9(2)20-22-14(12)17-8)13(21)16-5-4-6-23-15-19-18-10(3)24-15/h7H,4-6H2,1-3H3,(H,16,21)
• InChIKey: MDPNQDLVCZNMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.979851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8119918
• LogD (pH = 7.4): 0.81199586
• Log P: 0.81199604
• 摩尔折射率: 95.7892 cm^3
• 极化性: 35.5981 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.34
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6