3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 754395
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(=O)ccoc1ccc(NC(=O)NCC(c1occc1)N(CC)CC)c2
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)Nc1ccc2c(c1)c(=O)cco2)CC
• InChI: InChI=1S/C20H23N3O4/c1-3-23(4-2)16(19-6-5-10-26-19)13-21-20(25)22-14-7-8-18-15(12-14)17(24)9-11-27-18/h5-12,16H,3-4,13H2,1-2H3,(H2,21,22,25)
• InChIKey: WIEKLTLMVUUYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(4-oxochromen-6-yl)urea
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.735525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5466083
• LogD (pH = 7.4): 2.106631
• Log P: 2.3740687
• 摩尔折射率: 103.9145 cm^3
• 极化性: 38.828945 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 7