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

• ChemBase编号: 710815
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C17H25N3O/c1-6-11(3)19-17(21)18-9-14-7-10(2)8-15-12(4)13(5)20-16(14)15/h7-8,11,20H,6,9H2,1-5H3,(H2,18,19,21)
• InChIKey: AXINONGOGLHRBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502958
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.4290628
• LogD (pH = 7.4): 3.4290628
• Log P: 3.4290628
• 摩尔折射率: 87.5586 cm^3
• 极化性: 34.23548 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: 3.48
• LOG S: -4.27
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4