3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 322042
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-21(2)18(8-10-23-11-9-18)13-19-17(22)20-16-7-6-14-4-3-5-15(14)12-16/h6-7,12H,3-5,8-11,13H2,1-2H3,(H2,19,20,22)
• InChIKey: RIWUXLAVSLRVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.910043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2375987
• LogD (pH = 7.4): 0.30406782
• Log P: 2.0123715
• 摩尔折射率: 93.7598 cm^3
• 极化性: 35.362297 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.67
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4