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

• ChemBase编号: 487760
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc(oc2)CN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H24N4O3/c1-16-22-6-7-25(16)20-5-3-2-4-17(20)13-23-21(26)18-12-19(28-15-18)14-24-8-10-27-11-9-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: YPWUNGSCMYWTAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3016047
• Log P: 1.4414074
• 摩尔折射率: 117.0429 cm^3
• 极化性: 41.00749 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
• Acid pKa: 13.884025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15882191

Provided by Chembridge

• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1