3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 542282
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(cc2c1ccc(NC(=O)NCc1n(cnc1)CC(C)C)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-25-14-22-11-19(25)12-23-21(27)24-18-5-6-20-17(10-18)9-16(3)26(20)7-8-28-4/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3,(H2,23,24,27)
• InChIKey: PHACRTZLGHJXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-[1-(2-methoxyethyl)-2-methylindol-5-yl]-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.313897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0948963
• LogD (pH = 7.4): 2.5375922
• Log P: 2.570094
• 摩尔折射率: 112.7566 cm^3
• 极化性: 43.132504 Å^3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.14
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 8