3-(dimethyl-1,2-oxazol-4-yl)-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

• ChemBase编号: 487967
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Nc1c(onc1C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-6-16-11(3)15-8-10(2)7-14(18(15)21-16)9-20-19(24)22-17-12(4)23-25-13(17)5/h7-8,21H,6,9H2,1-5H3,(H2,20,22,24)
• InChIKey: RSZKPZHQQVNSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.783857
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.368709
• LogD (pH = 7.4): 3.3685546
• Log P: 3.3687253
• 摩尔折射率: 101.1328 cm^3
• 极化性: 37.772945 Å^3
• 极化表面积: 82.95 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: 3
• Log P: 3.5
• LOG S: -4.66
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4