1-methyl-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 792445
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc2c(c1)CCC2=O)C)c1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-3-4-7-19(16-6-5-12-22-14-16)24(2)21(26)23-17-9-10-18-15(13-17)8-11-20(18)25/h5-6,9-10,12-14,19H,3-4,7-8,11H2,1-2H3,(H,23,26)
• InChIKey: OCOFWJVEOVURDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 1-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N-methyl-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.793178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4545429
• LogD (pH = 7.4): 3.522154
• Log P: 3.5231085
• 摩尔折射率: 103.6593 cm^3
• 极化性: 39.08566 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.44
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6