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

• ChemBase编号: 339257
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NCCC)C
• Canonical SMILES: CCCNC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C17H25N3O/c1-5-7-18-17(21)19-10-13-8-11(3)9-14-12(4)15(6-2)20-16(13)14/h8-9,20H,5-7,10H2,1-4H3,(H2,18,19,21)
• InChIKey: CEKBRMJRFFIONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.548811
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 3.53501
• LogD (pH = 7.4): 3.5350103
• Log P: 3.5350103
• 摩尔折射率: 87.6638 cm^3
• 极化性: 34.23502 Å^3
• 极化表面积: 56.92 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: 1
• 质子供体: 3
• Log P: 3.66
• LOG S: -4.42
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5