3-[2-(dimethylamino)ethyl]-1-[3-(3-fluorophenyl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 321100
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CN(CCN(C(=O)Nc1cccc(c1)c1cccc(c1)F)CC1CCCO1)C
• InChI: InChI=1S/C22H28FN3O2/c1-25(2)11-12-26(16-21-10-5-13-28-21)22(27)24-20-9-4-7-18(15-20)17-6-3-8-19(23)14-17/h3-4,6-9,14-15,21H,5,10-13,16H2,1-2H3,(H,24,27)
• InChIKey: ZREOLLFCSWGLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[3-(3-fluorophenyl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[3-(3-fluorophenyl)phenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(3'-fluorobiphenyl-3-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.255692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6988611
• LogD (pH = 7.4): 2.4544723
• Log P: 3.5519235
• 摩尔折射率: 111.0175 cm^3
• 极化性: 43.15878 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7