4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-propyl-1,3-thiazole

• ChemBase编号: 723170
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)CC)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C18H22N2O2S/c1-3-6-17-19-16(12-23-17)18(21)20-10-15(11-20)22-14-8-5-7-13(4-2)9-14/h5,7-9,12,15H,3-4,6,10-11H2,1-2H3
• InChIKey: KBDWNVIARHGJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-propyl-1,3-thiazole
• IUPAC传统名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-propyl-1,3-thiazole
• 别名: 4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-propyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0743303
• LogD (pH = 7.4): 4.074332
• Log P: 4.074332
• 摩尔折射率: 91.3304 cm^3
• 极化性: 35.073883 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.88
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6