1-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 724417
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)Nc1cc2c(C(=O)OC2)cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-22(2,25-10-9-15-5-3-4-6-16(15)12-25)14-23-21(27)24-18-7-8-19-17(11-18)13-28-20(19)26/h3-8,11H,9-10,12-14H2,1-2H3,(H2,23,24,27)
• InChIKey: FVLANAHKNYDXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.717215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48029456
• LogD (pH = 7.4): 2.2543116
• Log P: 3.135949
• 摩尔折射率: 110.0726 cm^3
• 极化性: 41.386505 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4