4-methyl-2-(propan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 618240
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C16H21N3O2S/c1-11(2)16-19-12(3)14(22-16)15(20)18-8-5-9-21-13-6-4-7-17-10-13/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,18,20)
• InChIKey: ZGMIGQKLCFJOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-[3-(pyridin-3-yloxy)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[3-(pyridin-3-yloxy)propyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[3-(3-pyridinyloxy)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7531724
• LogD (pH = 7.4): 1.8221151
• Log P: 1.8230883
• 摩尔折射率: 86.5199 cm^3
• 极化性: 33.080963 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.56
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7