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

• ChemBase编号: 852106
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(nc(cs1)CNC(=O)C1OCCNC1)N1CCCC1
• Canonical SMILES: O=C(C1CNCCO1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C13H20N4O2S/c18-12(11-8-14-3-6-19-11)15-7-10-9-20-13(16-10)17-4-1-2-5-17/h9,11,14H,1-8H2,(H,15,18)
• InChIKey: RGXZCQPWJBDRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8359146
• LogD (pH = 7.4): -0.1390693
• Log P: 0.35812324
• 摩尔折射率: 77.0584 cm^3
• 极化性: 29.685392 Å^3
• 极化表面积: 66.49 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: -1.77
• LOG S: -1.16
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4