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

• ChemBase编号: 573447
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H18N2O4S/c1-23-14-3-2-4-15(9-14)24-12-18-20-16(11-25-18)19(22)21-7-5-17-13(10-21)6-8-26-17/h2-4,6,8-9,11H,5,7,10,12H2,1H3
• InChIKey: IUSZHHINQQYOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-({2-[(3-methoxyphenoxy)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.75852
• LogD (pH = 7.4): 2.75852
• Log P: 2.75852
• 摩尔折射率: 97.0557 cm^3
• 极化性: 36.8758 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.56
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4