N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 593170
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C17H15N5O2S/c1-9-6-12(15-10(2)19-24-16(15)18-9)17(23)22(3)8-11-4-5-13-14(7-11)21-25-20-13/h4-7H,8H2,1-3H3
• InChIKey: UKZHLLLIMITAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3,6-trimethylisoxazolo[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): 1.9352919
• LogD (pH = 7.4): 1.9352937
• Log P: 1.9352937
• 摩尔折射率: 94.7732 cm^3
• 极化性: 36.392345 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: 1.17
• LOG S: -3.89
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3