3-(furan-2-ylmethyl)-1-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}urea

• ChemBase编号: 775337
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(c2c(CNC(=O)NCc3occc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C21H22N4O2/c26-21(24-14-19-8-4-12-27-19)23-13-17-7-3-10-22-20(17)25-11-9-16-5-1-2-6-18(16)15-25/h1-8,10,12H,9,11,13-15H2,(H2,23,24,26)
• InChIKey: BTBILOSLZVIEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}urea
• IUPAC传统名: 1-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(furan-2-ylmethyl)urea
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-N'-(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.262253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1798935
• LogD (pH = 7.4): 2.8201752
• Log P: 2.8419018
• 摩尔折射率: 105.0595 cm^3
• 极化性: 39.198772 Å^3
• 极化表面积: 70.4 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -5.37
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5