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

• ChemBase编号: 518201
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c(csc1C)c1cc(NC(=O)NCC(c2oc(cc2)C)N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C20H24N4O2S/c1-13-8-9-19(26-13)18(24(3)4)11-21-20(25)23-16-7-5-6-15(10-16)17-12-27-14(2)22-17/h5-10,12,18H,11H2,1-4H3,(H2,21,23,25)
• InChIKey: BCYIHCDEIFSLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91881377
• LogD (pH = 7.4): 2.5836487
• Log P: 2.9787126
• 摩尔折射率: 108.7502 cm^3
• 极化性: 42.09213 Å^3
• 极化表面积: 70.4 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: 3.53
• LOG S: -5.02
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6