3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 510327
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N(CC1OCCC1)CCc1ccc(cc1)OC)Nc1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Nc1ccc(cc1)C#N)CC1CCCO1
• InChI: InChI=1S/C22H25N3O3/c1-27-20-10-6-17(7-11-20)12-13-25(16-21-3-2-14-28-21)22(26)24-19-8-4-18(15-23)5-9-19/h4-11,21H,2-3,12-14,16H2,1H3,(H,24,26)
• InChIKey: MTKIXAPQVTUQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1093025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.454911
• LogD (pH = 7.4): 3.4549103
• Log P: 3.454911
• 摩尔折射率: 109.1982 cm^3
• 极化性: 41.296352 Å^3
• 极化表面积: 74.59 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: 3.02
• LOG S: -4.81
• 极化表面积: 74.59 Å^2
• 可自由旋转的化学键: 7