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

• ChemBase编号: 692904
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H20N2O3S/c1-13-3-4-16(9-14(13)2)24-12-17-10-18(21-25-17)20(23)22-7-5-19-15(11-22)6-8-26-19/h3-4,6,8-10H,5,7,11-12H2,1-2H3
• InChIKey: VRXXORJIPSVLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2125225
• LogD (pH = 7.4): 4.2125225
• Log P: 4.2125225
• 摩尔折射率: 101.958 cm^3
• 极化性: 37.85582 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.4
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4