2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 636651
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCC(c1ccccn1)N1CCOCC1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-11-15(14(2)24-13)18(22)20-12-17(16-5-3-4-6-19-16)21-7-9-23-10-8-21/h3-6,11,17H,7-10,12H2,1-2H3,(H,20,22)
• InChIKey: PZNVAXVAFBBOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.579369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1271658
• LogD (pH = 7.4): 1.1864911
• Log P: 1.1873033
• 摩尔折射率: 91.6183 cm^3
• 极化性: 34.807728 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.86
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5