N-benzyl-N-[(3-methylpyridin-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 319704
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N(C(=O)C1OCCNC1)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)C1OCCNC1
• InChI: InChI=1S/C19H23N3O2/c1-15-6-5-9-21-17(15)14-22(13-16-7-3-2-4-8-16)19(23)18-12-20-10-11-24-18/h2-9,18,20H,10-14H2,1H3
• InChIKey: ODAUAFORFBIZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]morpholine-2-carboxamide
• 别名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.898079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50517523
• LogD (pH = 7.4): 1.2474385
• Log P: 1.7451373
• 摩尔折射率: 92.8007 cm^3
• 极化性: 36.373047 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5