5-cyclopropyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 614175
• 分子式: C14H14N2O2S
• 平均质量: 274.33816
• 单一同位素质量: 274.0775987
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H14N2O2S/c17-14(12-13(9-1-2-9)18-8-15-12)16-5-3-11-10(7-16)4-6-19-11/h4,6,8-9H,1-3,5,7H2
• InChIKey: ZAIKEEXPNOBQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 5-cyclopropyl-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8995535
• LogD (pH = 7.4): 1.8995535
• Log P: 1.8995535
• 摩尔折射率: 72.5328 cm^3
• 极化性: 26.969107 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.01
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2