N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 356800
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCSCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2S/c1-13-16(14(2)24-21-13)4-3-7-19-18(23)15-5-6-17(20-12-15)22-8-10-25-11-9-22/h5-6,12H,3-4,7-11H2,1-2H3,(H,19,23)
• InChIKey: BYEXQNSDXDANCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.612955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9599735
• LogD (pH = 7.4): 2.0455139
• Log P: 2.0467298
• 摩尔折射率: 103.1302 cm^3
• 极化性: 37.749172 Å^3
• 极化表面积: 71.26 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: 2.13
• LOG S: -5.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6