3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

• ChemBase编号: 334163
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1ccc(n2c(ncc2)C)cc1)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-10-19(27-14)18(24(3)4)13-22-20(26)23-16-6-8-17(9-7-16)25-12-11-21-15(25)2/h5-12,18H,13H2,1-4H3,(H2,22,23,26)
• InChIKey: PNEGDYWIQXGXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1-[4-(2-methylimidazol-1-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.931017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9616089
• LogD (pH = 7.4): 1.520736
• Log P: 2.0500085
• 摩尔折射率: 116.726 cm^3
• 极化性: 40.461487 Å^3
• 极化表面积: 75.33 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 6