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

• ChemBase编号: 785860
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N(Cc2occc2)CCN2CCOCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-14-11-15(12-17(22)19-14)18(23)21(13-16-3-2-8-25-16)5-4-20-6-9-24-10-7-20/h2-3,8,11-12H,4-7,9-10,13H2,1H3,(H,19,22)
• InChIKey: LCULFVWPCHXPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methyl-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-[2-(morpholin-4-yl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(2-furylmethyl)-6-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6977083
• LogD (pH = 7.4): -0.13577048
• Log P: -0.12073817
• 摩尔折射率: 95.5763 cm^3
• 极化性: 35.702667 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: 0.73
• LOG S: -2.35
• 极化表面积: 78.78 Å^2
• 可自由旋转的化学键: 6