4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 524103
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H19N3O2S/c1-3-11-5-4-6-12(7-11)21-13-8-19(9-13)15(20)14-10-22-16(17-2)18-14/h4-7,10,13H,3,8-9H2,1-2H3,(H,17,18)
• InChIKey: HIPDZMIWBWHURI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9631834
• LogD (pH = 7.4): 2.9631913
• Log P: 2.9631913
• 摩尔折射率: 87.3289 cm^3
• 极化性: 32.624935 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5