3-chloro-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 463370
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C16H23ClN2O3/c1-11(2)4-3-5-13-10-19(6-7-22-13)16(21)12-8-14(17)15(20)18-9-12/h8-9,11,13H,3-7,10H2,1-2H3,(H,18,20)
• InChIKey: DXYFIXVCILSGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0943625
• LogD (pH = 7.4): 2.0889487
• Log P: 2.094433
• 摩尔折射率: 86.8203 cm^3
• 极化性: 33.255157 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.56
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5