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

• ChemBase编号: 597586
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H20N2O4S/c1-13-3-4-16(17(9-13)24-2)25-12-19-21-15(11-26-19)20(23)22-7-5-18-14(10-22)6-8-27-18/h3-4,6,8-9,11H,5,7,10,12H2,1-2H3
• InChIKey: SRSFELIRPNKKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-({2-[(2-methoxy-4-methylphenoxy)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): 3.2719414
• LogD (pH = 7.4): 3.2719414
• Log P: 3.2719414
• 摩尔折射率: 102.0969 cm^3
• 极化性: 38.634373 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: 2.73
• LOG S: -4.27
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4