3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(1H-indol-5-yl)urea

• ChemBase编号: 720060
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1cc2c([nH]cc2)cc1)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)Nc1ccc2c(c1)cc[nH]2)CC
• InChI: InChI=1S/C19H24N4O2/c1-3-23(4-2)17(18-6-5-11-25-18)13-21-19(24)22-15-7-8-16-14(12-15)9-10-20-16/h5-12,17,20H,3-4,13H2,1-2H3,(H2,21,22,24)
• InChIKey: INDJASDHNCABOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(1H-indol-5-yl)urea
• IUPAC传统名: 3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(1H-indol-5-yl)urea
• 别名: N-[2-(diethylamino)-2-(2-furyl)ethyl]-N'-1H-indol-5-ylurea

理论计算性质

JChem

• Acid pKa: 13.342839
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.28916296
• LogD (pH = 7.4): 2.0555124
• Log P: 2.776596
• 摩尔折射率: 99.7709 cm^3
• 极化性: 38.73921 Å^3
• 极化表面积: 73.3 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: 3
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 73.3 Å^2
• 可自由旋转的化学键: 7