1-{4-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 479772
• 分子式: C20H17N5O3S
• 平均质量: 407.44568
• 单一同位素质量: 407.10521043
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H17N5O3S/c26-20(24-7-5-19-14(10-24)6-8-29-19)18-9-17(28-23-18)11-27-16-3-1-15(2-4-16)25-13-21-12-22-25/h1-4,6,8-9,12-13H,5,7,10-11H2
• InChIKey: SEEQFYZSHWJNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{4-[(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1,2,4-triazole
• 别名: 5-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.584881
• LogD (pH = 7.4): 2.5849776
• Log P: 2.5849788
• 摩尔折射率: 109.4114 cm^3
• 极化性: 40.54885 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.62
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5