diethyl[1-(furan-2-yl)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl]amine

• ChemBase编号: 399741
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2n(ccn2)C)n(CC(c2occc2)N(CC)CC)ccn1
• Canonical SMILES: CCN(C(c1ccco1)Cn1ccnc1c1nccn1C)CC
• InChI: InChI=1S/C17H23N5O/c1-4-21(5-2)14(15-7-6-12-23-15)13-22-11-9-19-17(22)16-18-8-10-20(16)3/h6-12,14H,4-5,13H2,1-3H3
• InChIKey: VAOSCMZBDHBDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[1-(furan-2-yl)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl]amine
• IUPAC传统名: diethyl[1-(furan-2-yl)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl]amine
• 别名: N,N-diethyl-1-(2-furyl)-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0059916
• LogD (pH = 7.4): 0.7894184
• Log P: 2.1627202
• 摩尔折射率: 111.018 cm^3
• 极化性: 34.262726 Å^3
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.1
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 7