N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide

• ChemBase编号: 862441
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CC(OCC1)c1ccccc1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Nc1ccc(nc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-13-8-9-16(14(2)19-13)20-18(22)21-10-11-23-17(12-21)15-6-4-3-5-7-15/h3-9,17H,10-12H2,1-2H3,(H,20,22)
• InChIKey: VRNLOCLGYSPZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5250025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4689437
• LogD (pH = 7.4): 1.9249023
• Log P: 1.9355705
• 摩尔折射率: 89.7745 cm^3
• 极化性: 34.05205 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2