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

• ChemBase编号: 843941
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)N(C)C)CC2)c(onc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1cnoc1c1ccccc1)C
• InChI: InChI=1S/C20H19N3O3S/c1-22(2)20(25)17-10-14-12-23(9-8-16(14)27-17)19(24)15-11-21-26-18(15)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: WAXDOOXTNUZNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(5-phenyl-1,2-oxazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(5-phenyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[(5-phenylisoxazol-4-yl)carbonyl]-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): 2.3106847
• LogD (pH = 7.4): 2.310685
• Log P: 2.310685
• 摩尔折射率: 104.9639 cm^3
• 极化性: 39.69107 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: 0.33
• LOG S: -3.57
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3