3-[2-(dimethylamino)ethyl]-3-ethyl-1-(2-methoxy-5-phenylphenyl)urea

• ChemBase编号: 723908
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)c1ccccc1)CCN(C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-23(14-13-22(2)3)20(24)21-18-15-17(11-12-19(18)25-4)16-9-7-6-8-10-16/h6-12,15H,5,13-14H2,1-4H3,(H,21,24)
• InChIKey: CSNWNKJAYOFBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(2-methoxy-5-phenylphenyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(2-methoxy-5-phenylphenyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-N'-(4-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.7995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3366438
• LogD (pH = 7.4): 2.0922272
• Log P: 3.1897693
• 摩尔折射率: 103.7582 cm^3
• 极化性: 40.575443 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: 3.22
• LOG S: -4.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7