4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 504079
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCOc1cccnc1
• InChI: InChI=1S/C16H19N3O3/c1-11-9-12(2)19-16(21)14(11)15(20)18-7-4-8-22-13-5-3-6-17-10-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: VJQHEHLJYDQVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[3-(pyridin-3-yloxy)propyl]-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[3-(3-pyridinyloxy)propyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11724987
• LogD (pH = 7.4): -0.048452243
• Log P: -0.04739066
• 摩尔折射率: 84.2003 cm^3
• 极化性: 31.58577 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.92
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6