5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 557235
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)N(C)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-5-14-18-10(2)15(23-14)17(22)20-7-6-12-11(9-20)8-13(24-12)16(21)19(3)4/h8H,5-7,9H2,1-4H3
• InChIKey: IQGZTTMLPNHCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1957756
• LogD (pH = 7.4): 1.1957763
• Log P: 1.1957763
• 摩尔折射率: 92.7542 cm^3
• 极化性: 34.18848 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3