5-(morpholin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide

• ChemBase编号: 380574
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc(cs1)CNC(=O)c1cc(oc1)CN1CCOCC1)N1CCCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c23-17(14-9-16(25-12-14)11-21-5-7-24-8-6-21)19-10-15-13-26-18(20-15)22-3-1-2-4-22/h9,12-13H,1-8,10-11H2,(H,19,23)
• InChIKey: CJSFNDMLKMRJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.717136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1622329
• LogD (pH = 7.4): 1.487325
• Log P: 1.4935342
• 摩尔折射率: 100.7829 cm^3
• 极化性: 37.777737 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.08
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6