N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 501671
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCC1=CCCCC1
• InChI: InChI=1S/C17H24N2O2/c1-12(2)15-10-9-14(17(21)19(15)3)16(20)18-11-13-7-5-4-6-8-13/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,18,20)
• InChIKey: VRWXXUHSOZEJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.462977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1207397
• LogD (pH = 7.4): 2.12074
• Log P: 2.12074
• 摩尔折射率: 87.0679 cm^3
• 极化性: 32.274063 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.5
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4