N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 790676
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)NCc2n(c(nc2)SC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H22N4O3S/c1-19-13(9-18-16(19)24-2)8-17-15(21)12-7-14(23-11-12)10-20-3-5-22-6-4-20/h7,9,11H,3-6,8,10H2,1-2H3,(H,17,21)
• InChIKey: FOWLZENIMKWKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.892497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4671756
• LogD (pH = 7.4): 0.8852869
• Log P: 0.89285254
• 摩尔折射率: 94.615 cm^3
• 极化性: 35.68759 Å^3
• 极化表面积: 72.53 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: 0.13
• LOG S: -3.18
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6