1-{3,5-dimethyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 343409
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N2O3/c1-12(2)7-6-8-16-11-21(9-10-24-16)19(23)17-13(3)18(15(5)22)20-14(17)4/h12,16,20H,6-11H2,1-5H3
• InChIKey: LUVWRJULHGLONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.462455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8830757
• LogD (pH = 7.4): 2.8830724
• Log P: 2.8830757
• 摩尔折射率: 96.5287 cm^3
• 极化性: 36.525845 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.95
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6