3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 703144
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S/c1-11-4-3-5-12(2)16(11)22-14-8-20(9-14)15(21)7-6-13-10-23-17(18)19-13/h3-5,10,14H,6-9H2,1-2H3,(H2,18,19)
• InChIKey: JMSRPTQWJWUUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5820203
• LogD (pH = 7.4): 2.6423104
• Log P: 2.6431396
• 摩尔折射率: 90.8763 cm^3
• 极化性: 34.58352 Å^3
• 极化表面积: 68.45 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: 2.32
• LOG S: -3.6
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5