5-methyl-N-(morpholin-2-ylmethyl)-2-phenylfuran-3-carboxamide

• ChemBase编号: 747923
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCC1OCCNC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCC1CNCCO1
• InChI: InChI=1S/C17H20N2O3/c1-12-9-15(16(22-12)13-5-3-2-4-6-13)17(20)19-11-14-10-18-7-8-21-14/h2-6,9,14,18H,7-8,10-11H2,1H3,(H,19,20)
• InChIKey: FFGOMSNQESZDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(morpholin-2-ylmethyl)-2-phenylfuran-3-carboxamide
• IUPAC传统名: 5-methyl-N-(morpholin-2-ylmethyl)-2-phenylfuran-3-carboxamide
• 别名: 5-methyl-N-(morpholin-2-ylmethyl)-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 15.023495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.26991
• LogD (pH = 7.4): 0.43926913
• Log P: 1.4314587
• 摩尔折射率: 84.179 cm^3
• 极化性: 33.44449 Å^3
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.41
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 4