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

• ChemBase编号: 371332
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C21H27N3O3/c25-21(22-20-8-2-5-17-4-1-7-19(17)20)24(16-18-6-3-13-27-18)10-9-23-11-14-26-15-12-23/h2-3,5-6,8,13H,1,4,7,9-12,14-16H2,(H,22,25)
• InChIKey: OCUIFSHMPLOIBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3806593
• LogD (pH = 7.4): 2.904158
• Log P: 2.9173121
• 摩尔折射率: 106.3694 cm^3
• 极化性: 39.98292 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.46265
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4