4-ethyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 674278
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC(C1)Oc1ccccc1C)N
• InChI: InChI=1S/C16H19N3O2S/c1-3-12-14(22-16(17)18-12)15(20)19-8-11(9-19)21-13-7-5-4-6-10(13)2/h4-7,11H,3,8-9H2,1-2H3,(H2,17,18)
• InChIKey: GYZMQEKFQNKLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.805867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7934177
• LogD (pH = 7.4): 2.7953885
• Log P: 2.7954137
• 摩尔折射率: 86.609 cm^3
• 极化性: 32.549435 Å^3
• 极化表面积: 68.45 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4