N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 726045
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(sc(c1C)C)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-14(2)25-16(21-13)5-7-20-18(23)17(15-4-3-6-19-12-15)22-8-10-24-11-9-22/h3-4,6,12,17H,5,7-11H2,1-2H3,(H,20,23)
• InChIKey: STEQYNVLLKHWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.92664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9501417
• LogD (pH = 7.4): 1.0543257
• Log P: 1.0558188
• 摩尔折射率: 97.5623 cm^3
• 极化性: 37.764145 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6