N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 397601
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(c(c([nH]c1=O)C)C)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-14-15(2)19(20(25)23-16(14)3)21(26)24(18-10-5-4-6-11-18)13-17-9-7-8-12-22-17/h7-9,12,18H,4-6,10-11,13H2,1-3H3,(H,23,25)
• InChIKey: NFXMVYORSWPRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-cyclohexyl-4,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.284927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3031895
• LogD (pH = 7.4): 2.3205755
• Log P: 2.3208528
• 摩尔折射率: 103.066 cm^3
• 极化性: 39.367653 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.56
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4