6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 337087
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4/c1-13-10-14(22)11-17(25-13)18(23)20-12-16(15-4-2-3-5-19-15)21-6-8-24-9-7-21/h2-5,10-11,16H,6-9,12H2,1H3,(H,20,23)
• InChIKey: IHQXFDBETWXJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.515485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41027212
• LogD (pH = 7.4): 0.43762463
• Log P: 0.43798515
• 摩尔折射率: 94.5512 cm^3
• 极化性: 35.644386 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.69
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5