1-(4-oxo-4H-chromen-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 432002
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12c(=O)ccoc1ccc(NC(=O)NCCN1CCCC1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCCN1CCCC1
• InChI: InChI=1S/C16H19N3O3/c20-14-5-10-22-15-4-3-12(11-13(14)15)18-16(21)17-6-9-19-7-1-2-8-19/h3-5,10-11H,1-2,6-9H2,(H2,17,18,21)
• InChIKey: SZEHSTIDWKLNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-oxo-4H-chromen-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-oxochromen-6-yl)-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-(4-oxo-4H-chromen-6-yl)-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.740224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0603465
• LogD (pH = 7.4): 0.6716456
• Log P: 1.2217635
• 摩尔折射率: 85.2846 cm^3
• 极化性: 31.642517 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.65
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4