N,N-dimethyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 779275
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c2CN(C(=O)c3sc(nc3C)C(C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-9(2)15-18-10(3)14(25-15)17(23)21-7-6-12-11(8-21)13(19-24-12)16(22)20(4)5/h9H,6-8H2,1-5H3
• InChIKey: VPDTWOQDYBMXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0644224
• LogD (pH = 7.4): 1.0644763
• Log P: 1.0644768
• 摩尔折射率: 96.0078 cm^3
• 极化性: 35.179802 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -1.38
• LOG S: -1.97
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3