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

• ChemBase编号: 429159
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1NCCOC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H21N3O2S/c1-9-10(2)19-13(16-9)3-4-15-12(17)7-11-8-18-6-5-14-11/h11,14H,3-8H2,1-2H3,(H,15,17)
• InChIKey: XFVASJIGDCALBE-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-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.52311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0393162
• LogD (pH = 7.4): -0.32159397
• Log P: 0.2507937
• 摩尔折射率: 74.4362 cm^3
• 极化性: 29.093475 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.54
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5