3-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 863567
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(n3cccc3)c(cc2)OCC)CCCO1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C19H24N4O4/c1-2-26-17-7-6-15(14-16(17)22-9-3-4-10-22)21-18(24)20-8-12-23-11-5-13-27-19(23)25/h3-4,6-7,9-10,14H,2,5,8,11-13H2,1H3,(H2,20,21,24)
• InChIKey: HTBGHNUHKOIIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.992165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0150068
• LogD (pH = 7.4): 2.0150068
• Log P: 2.0150068
• 摩尔折射率: 112.2689 cm^3
• 极化性: 39.085747 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7