N-(furan-2-ylmethyl)-5,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 424592
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-14-12-17(18(23)20-15(14)2)19(24)22(13-16-4-3-9-26-16)6-5-21-7-10-25-11-8-21/h3-4,9,12H,5-8,10-11,13H2,1-2H3,(H,20,23)
• InChIKey: RGJUHDDKWSRWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-5,6-dimethyl-N-[2-(4-morpholinyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30215663
• LogD (pH = 7.4): 0.25978824
• Log P: 0.2748123
• 摩尔折射率: 99.9334 cm^3
• 极化性: 37.537437 Å^3
• 极化表面积: 75.02 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: -0.06
• LOG S: -3.08
• 极化表面积: 78.78 Å^2
• 可自由旋转的化学键: 6