1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 441910
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(onc1C)C)NC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H20N4O2/c1-11-15(12(2)22-19-11)18-16(21)17-8-10-20-9-7-13-5-3-4-6-14(13)20/h3-6H,7-10H2,1-2H3,(H2,17,18,21)
• InChIKey: YFZLZHKSSIMKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-(3,5-dimethylisoxazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.796183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7389276
• LogD (pH = 7.4): 1.7459587
• Log P: 1.7462169
• 摩尔折射率: 87.5048 cm^3
• 极化性: 31.326908 Å^3
• 极化表面积: 70.4 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.96
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4