3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 399689
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NCC(N1CCCC1)c1occc1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H22N4O4/c24-18-12-27-17-10-13(5-6-14(17)22-18)21-19(25)20-11-15(16-4-3-9-26-16)23-7-1-2-8-23/h3-6,9-10,15H,1-2,7-8,11-12H2,(H,22,24)(H2,20,21,25)
• InChIKey: IFOGBJXZYCFNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• 极化性: 37.68031 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.662388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2259312
• LogD (pH = 7.4): 0.5252994
• Log P: 1.1513836
• 摩尔折射率: 101.4953 cm^3

Provided by Chembridge

• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.58