3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 861460
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(NC(=O)CCN2CC(Oc3c(cccc3C)C)C2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-4-3-5-13(2)16(12)22-14-10-20(11-14)8-6-15(21)19-17-18-7-9-23-17/h3-5,7,9,14H,6,8,10-11H2,1-2H3,(H,18,19,21)
• InChIKey: URCOFLNAMYQJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.768923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3698316
• LogD (pH = 7.4): 3.2075248
• Log P: 3.2416446
• 摩尔折射率: 92.0669 cm^3
• 极化性: 34.97115 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6