4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-thiazole

• ChemBase编号: 463597
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H18N2O2S/c1-10-5-4-6-11(2)15(10)20-13-7-18(8-13)16(19)14-9-21-12(3)17-14/h4-6,9,13H,7-8H2,1-3H3
• InChIKey: BUKIUWYVNNPRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-thiazole
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-thiazole
• 别名: 4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9980776
• LogD (pH = 7.4): 2.9980805
• Log P: 2.9980805
• 摩尔折射率: 82.5427 cm^3
• 极化性: 31.327366 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3