3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea

• ChemBase编号: 714222
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-13-17-14-18(5-6-19(17)27-16)23-20(25)22-15-21(7-3-2-4-8-21)24-9-11-26-12-10-24/h5-6,14,16H,2-4,7-13,15H2,1H3,(H2,22,23,25)
• InChIKey: UFPSITQTAUPWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea
• IUPAC传统名: 3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-{[1-(morpholin-4-yl)cyclohexyl]methyl}urea
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N'-[(1-morpholin-4-ylcyclohexyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.173527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0151956
• LogD (pH = 7.4): 2.6152794
• Log P: 2.9230623
• 摩尔折射率: 106.6834 cm^3
• 极化性: 40.915462 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4