3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 625531
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCN2c3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(21-9-11-23-10-8-15-4-1-2-7-18(15)23)22-16-5-3-6-17(14-16)24-12-13-27-20(24)26/h1-7,14H,8-13H2,(H2,21,22,25)
• InChIKey: YKFDFHQKOLQGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.262344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5930092
• LogD (pH = 7.4): 2.6001897
• Log P: 2.6002827
• 摩尔折射率: 103.9551 cm^3
• 极化性: 38.491264 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5