N,3,6-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 852705
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1c(nns1)C)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C14H15N5O2S/c1-7-5-10(12-9(3)17-21-13(12)15-7)14(20)19(4)6-11-8(2)16-18-22-11/h5H,6H2,1-4H3
• InChIKey: ORXXAJBJPPUWTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64420927
• LogD (pH = 7.4): 0.64421177
• Log P: 0.6442118
• 摩尔折射率: 82.9644 cm^3
• 极化性: 30.698233 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.89
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3