3-(5-fluoropyridin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 710605
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N(CC1OCCC1)CCc1ccc(cc1)OC)Nc1cc(F)cnc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Nc1cncc(c1)F)CC1CCCO1
• InChI: InChI=1S/C20H24FN3O3/c1-26-18-6-4-15(5-7-18)8-9-24(14-19-3-2-10-27-19)20(25)23-17-11-16(21)12-22-13-17/h4-7,11-13,19H,2-3,8-10,14H2,1H3,(H,23,25)
• InChIKey: HCJXXHSDZIEILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoropyridin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-(5-fluoropyridin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
• 别名: N'-(5-fluoropyridin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.774956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5237536
• LogD (pH = 7.4): 2.523826
• Log P: 2.5238445
• 摩尔折射率: 101.5361 cm^3
• 极化性: 38.262817 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7