2-(morpholin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 426977
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(nc(cs1)CNC(=O)CC1NCCOC1)N1CCCC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H22N4O2S/c19-13(7-11-9-20-6-3-15-11)16-8-12-10-21-14(17-12)18-4-1-2-5-18/h10-11,15H,1-9H2,(H,16,19)
• InChIKey: CTDKRKRSMFZGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(3-morpholinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.170383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.846365
• LogD (pH = 7.4): -0.12942494
• Log P: 0.44294676
• 摩尔折射率: 81.6827 cm^3
• 极化性: 31.515581 Å^3
• 极化表面积: 66.49 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: -1.84
• LOG S: -1.2
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5