N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 750942
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CCNC(=O)c2sc(nc2C)C)CC(O1)C
• InChI: InChI=1S/C14H23N3O2S/c1-9-7-17(8-10(2)19-9)6-5-15-14(18)13-11(3)16-12(4)20-13/h9-10H,5-8H2,1-4H3,(H,15,18)
• InChIKey: NZZCTOJTOWLVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(2,6-dimethyl-4-morpholinyl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009396512
• LogD (pH = 7.4): 0.7040498
• Log P: 0.7265234
• 摩尔折射率: 79.989 cm^3
• 极化性: 30.733545 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4