N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 332471
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1OCCNC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H19N3O2S/c1-8-9(2)18-11(15-8)3-4-14-12(16)10-7-13-5-6-17-10/h10,13H,3-7H2,1-2H3,(H,14,16)
• InChIKey: CBEFDBOGQOKLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.939652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0288668
• LogD (pH = 7.4): -0.33123657
• Log P: 0.16597019
• 摩尔折射率: 69.8119 cm^3
• 极化性: 27.262049 Å^3
• 极化表面积: 63.25 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: 2
• Log P: -0.02
• LOG S: -2.46
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4