5-(morpholin-4-ylmethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 481850
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1cscn1
• InChI: InChI=1S/C15H19N3O3S/c19-15(16-2-1-13-10-22-11-17-13)12-7-14(21-9-12)8-18-3-5-20-6-4-18/h7,9-11H,1-6,8H2,(H,16,19)
• InChIKey: JZYHIBZFBRLILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20101224
• LogD (pH = 7.4): 0.5262414
• Log P: 0.5324557
• 摩尔折射率: 84.0394 cm^3
• 极化性: 31.850813 Å^3
• 极化表面积: 67.6 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: -0.58
• LOG S: -2.36
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6