3-(2-methyl-1-benzofuran-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 637642
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: o1c(cc2c1ccc(NC(=O)NCC(N1CCOCC1)c1ncccc1)c2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(o2)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H24N4O3/c1-15-12-16-13-17(5-6-20(16)28-15)24-21(26)23-14-19(18-4-2-3-7-22-18)25-8-10-27-11-9-25/h2-7,12-13,19H,8-11,14H2,1H3,(H2,23,24,26)
• InChIKey: DHSCAHMVBLCHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1-benzofuran-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(2-methyl-1-benzofuran-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• 别名: N-(2-methyl-1-benzofuran-5-yl)-N'-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.302733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.966606
• LogD (pH = 7.4): 2.0588305
• Log P: 2.0601444
• 摩尔折射率: 107.2576 cm^3
• 极化性: 41.870934 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.24
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5