1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 768951
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC(c1occc1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C18H21N3O3/c1-21(2)15(17-4-3-9-24-17)11-19-18(23)20-13-6-7-14-12(10-13)5-8-16(14)22/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H2,19,20,23)
• InChIKey: DSLSJUCPDKSZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[2-(dimethylamino)-2-(2-furyl)ethyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.959017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14923951
• LogD (pH = 7.4): 1.481903
• Log P: 1.8275282
• 摩尔折射率: 92.8549 cm^3
• 极化性: 34.70337 Å^3
• 极化表面积: 74.58 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: 2.74
• LOG S: -3.93
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5