3-(2,3-dihydro-1H-inden-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 663573
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(24-19-7-6-16-3-1-4-17(16)13-19)23-15-20(18-5-2-8-22-14-18)25-9-11-27-12-10-25/h2,5-8,13-14,20H,1,3-4,9-12,15H2,(H2,23,24,26)
• InChIKey: QTFXCTZRYAHDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-5-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.90964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1210673
• LogD (pH = 7.4): 2.4686387
• Log P: 2.4754841
• 摩尔折射率: 106.5951 cm^3
• 极化性: 40.371315 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.36
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5