3-(2,3-dihydro-1H-inden-4-yl)-1-[1-(furan-2-carbonyl)piperidin-4-yl]urea

• ChemBase编号: 573491
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCC(NC(=O)Nc2c3c(ccc2)CCC3)CC1)c1occc1
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O3/c24-19(18-8-3-13-26-18)23-11-9-15(10-12-23)21-20(25)22-17-7-2-5-14-4-1-6-16(14)17/h2-3,5,7-8,13,15H,1,4,6,9-12H2,(H2,21,22,25)
• InChIKey: AQXWURIMLVAIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-4-yl)-1-[1-(furan-2-carbonyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-4-yl)-1-[1-(furan-2-carbonyl)piperidin-4-yl]urea
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-N'-[1-(2-furoyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.658635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2768939
• LogD (pH = 7.4): 2.2768936
• Log P: 2.2768939
• 摩尔折射率: 100.1593 cm^3
• 极化性: 36.941765 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3