N-{[2-(diethylamino)pyridin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 729249
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(CNC(=O)C2OCCC2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCCO1)CC
• InChI: InChI=1S/C15H23N3O2/c1-3-18(4-2)14-12(7-5-9-16-14)11-17-15(19)13-8-6-10-20-13/h5,7,9,13H,3-4,6,8,10-11H2,1-2H3,(H,17,19)
• InChIKey: YSZSOBWHNYPPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.02649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8580871
• LogD (pH = 7.4): 1.5352194
• Log P: 1.559938
• 摩尔折射率: 79.7973 cm^3
• 极化性: 30.156635 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3