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

• ChemBase编号: 513874
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(nc(cs1)CCNC(=O)C1OCCNC1)c1cnccc1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H18N4O2S/c20-14(13-9-17-6-7-21-13)18-5-3-12-10-22-15(19-12)11-2-1-4-16-8-11/h1-2,4,8,10,13,17H,3,5-7,9H2,(H,18,20)
• InChIKey: AWHDPKPRPFXEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0015852
• LogD (pH = 7.4): -0.29320395
• Log P: 0.20414247
• 摩尔折射率: 93.2596 cm^3
• 极化性: 33.09163 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.81
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5