N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 396246
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c(nns1)C(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1snnc1C(C)C)C
• InChI: InChI=1S/C17H17N3O3S/c1-8(2)15-16(24-20-19-15)17(22)18-12-7-11-9(3)6-14(21)23-13(11)5-10(12)4/h5-8H,1-4H3,(H,18,22)
• InChIKey: HQXWHFMPYMEYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.784126
• LogD (pH = 7.4): 3.783852
• Log P: 3.7841299
• 摩尔折射率: 94.2803 cm^3
• 极化性: 34.35659 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.18
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3