methyl 6-[(oxan-2-ylmethyl)carbamoyl]pyridine-3-carboxylate

• ChemBase编号: 389888
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: c1(C(=O)OC)cnc(C(=O)NCC2OCCCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C14H18N2O4/c1-19-14(18)10-5-6-12(15-8-10)13(17)16-9-11-4-2-3-7-20-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17)
• InChIKey: OYWCVZHKVNTGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(oxan-2-ylmethyl)carbamoyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(oxan-2-ylmethyl)carbamoyl]pyridine-3-carboxylate
• 别名: methyl 6-{[(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}nicotinate

理论计算性质

JChem

• Acid pKa: 13.875488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0823745
• LogD (pH = 7.4): 1.0823746
• Log P: 1.0823747
• 摩尔折射率: 72.3852 cm^3
• 极化性: 27.769163 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.56
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 4