1-{5-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 581144
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-15-8-9-16(14-18(15)24-12-10-22-21(24)26)20(25)23-11-4-2-3-6-17(23)19-7-5-13-27-19/h5,7-9,13-14,17H,2-4,6,10-12H2,1H3,(H,22,26)
• InChIKey: JKWUXFOAZFFKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[2-(2-furyl)-1-azepanyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7444632
• LogD (pH = 7.4): 2.7444632
• Log P: 2.7444632
• 摩尔折射率: 102.971 cm^3
• 极化性: 38.842148 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3