2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 652295
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(CC(=O)NCC(Oc2cnccc2)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C14H17N3O2S/c1-10(19-13-4-3-5-15-8-13)7-16-14(18)6-12-9-20-11(2)17-12/h3-5,8-10H,6-7H2,1-2H3,(H,16,18)
• InChIKey: XZXIZFSIEPEHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.74091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96920794
• LogD (pH = 7.4): 1.0374292
• Log P: 1.0383877
• 摩尔折射率: 76.1757 cm^3
• 极化性: 29.684225 Å^3
• 极化表面积: 64.11 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: 1.02
• LOG S: -2.2
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6