5-[2-(morpholin-4-ylmethyl)phenyl]-N-propylfuran-2-carboxamide

• ChemBase编号: 616146
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(oc(C(=O)NCCC)cc1)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCCNC(=O)c1ccc(o1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H24N2O3/c1-2-9-20-19(22)18-8-7-17(24-18)16-6-4-3-5-15(16)14-21-10-12-23-13-11-21/h3-8H,2,9-14H2,1H3,(H,20,22)
• InChIKey: IYYAGQPFSWLZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(morpholin-4-ylmethyl)phenyl]-N-propylfuran-2-carboxamide
• IUPAC传统名: 5-[2-(morpholin-4-ylmethyl)phenyl]-N-propylfuran-2-carboxamide
• 别名: 5-[2-(morpholin-4-ylmethyl)phenyl]-N-propyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.540364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9194631
• LogD (pH = 7.4): 2.1713328
• Log P: 2.277262
• 摩尔折射率: 94.3275 cm^3
• 极化性: 37.20581 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.85
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6