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

• ChemBase编号: 635895
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)NCC(N1CCOCC1)c1cnccc1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H22N4O4/c25-19-17-10-16(4-3-15(17)13-28-19)23-20(26)22-12-18(14-2-1-5-21-11-14)24-6-8-27-9-7-24/h1-5,10-11,18H,6-9,12-13H2,(H2,22,23,26)
• InChIKey: DWTPELCWAXVURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.447964 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.120077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6837729
• LogD (pH = 7.4): 1.0160892
• Log P: 1.0225028
• 摩尔折射率: 104.2938 cm^3

Provided by Chembridge

• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.08