5-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 535964
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2ccc(cc2)Cl)c(nc(s1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H16ClN3O2S/c1-10-17(25-11(2)20-10)18(23)22-8-7-15-14(9-22)16(21-24-15)12-3-5-13(19)6-4-12/h3-6H,7-9H2,1-2H3
• InChIKey: HLOJKHPFCHQRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2,4-dimethyl-1,3-thiazole
• 别名: 3-(4-chlorophenyl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7741435
• LogD (pH = 7.4): 2.7742312
• Log P: 2.7742324
• 摩尔折射率: 97.8756 cm^3
• 极化性: 37.688805 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2