4,6-dimethyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 535040
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C18H28N2O3/c1-12(2)6-5-7-15-11-20(8-9-23-15)18(22)16-13(3)10-14(4)19-17(16)21/h10,12,15H,5-9,11H2,1-4H3,(H,19,21)
• InChIKey: XHPRZSAJDORPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0312688
• LogD (pH = 7.4): 2.031181
• Log P: 2.0312705
• 摩尔折射率: 92.2052 cm^3
• 极化性: 35.05523 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: 2.13
• LOG S: -3.36
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5