6-methyl-4-(4-phenylazepane-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 658987
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-14-12-17(13-18(22)20-14)19(23)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11H2,1H3,(H,20,22)
• InChIKey: OPFWJRKAZMJGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-phenylazepane-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-(4-phenylazepane-1-carbonyl)-1H-pyridin-2-one
• 别名: 6-methyl-4-[(4-phenylazepan-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0101526
• LogD (pH = 7.4): 2.0100515
• Log P: 2.010156
• 摩尔折射率: 92.8658 cm^3
• 极化性: 34.744324 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.33
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2