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

• ChemBase编号: 445285
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-13(2)7-6-8-16-12-21(9-10-24-16)19(23)17-14(3)11-15(4)20(5)18(17)22/h11,13,16H,6-10,12H2,1-5H3
• InChIKey: XRCVMIGCCVKXGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2549458
• LogD (pH = 7.4): 2.2549467
• Log P: 2.2549467
• 摩尔折射率: 97.1019 cm^3
• 极化性: 36.89461 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5