1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 486690
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(OCC2)CCCC(C)C)ccc1C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)5-4-6-18-14-23(11-12-27-18)20(25)17-8-7-16(3)19(13-17)24-10-9-22-21(24)26/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3,(H,22,26)
• InChIKey: LKUUWOTXKRLYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(4-methylpentyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9463637
• LogD (pH = 7.4): 2.9463637
• Log P: 2.9463637
• 摩尔折射率: 105.9232 cm^3
• 极化性: 40.43848 Å^3
• 极化表面积: 61.88 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: 1.69
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6