3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 698820
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)NCCN1c3c(CCC1)cccc3)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-19-17-12-16(8-7-15(17)13-26-19)22-20(25)21-9-11-23-10-3-5-14-4-1-2-6-18(14)23/h1-2,4,6-8,12H,3,5,9-11,13H2,(H2,21,22,25)
• InChIKey: HSHLLNREITWNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.123542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0035129
• LogD (pH = 7.4): 3.0493946
• Log P: 3.0500128
• 摩尔折射率: 101.5025 cm^3
• 极化性: 37.32776 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4