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

• ChemBase编号: 478922
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NCC)C
• Canonical SMILES: CCNC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C16H23N3O/c1-5-14-11(4)13-8-10(3)7-12(15(13)19-14)9-18-16(20)17-6-2/h7-8,19H,5-6,9H2,1-4H3,(H2,17,18,20)
• InChIKey: IJQRLAYTUHWXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52921
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.012488
• LogD (pH = 7.4): 3.012488
• Log P: 3.012488
• 摩尔折射率: 83.1398 cm^3
• 极化性: 32.3892 Å^3
• 极化表面积: 56.92 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: 1
• 质子供体: 3
• Log P: 3.13
• LOG S: -3.87
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4