3-[2-(dimethylamino)ethyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase编号: 621708
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCCN(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCCN(C)C
• InChI: InChI=1S/C14H23N3O2/c1-10-8-12(9-11(2)13(10)19-5)16-14(18)15-6-7-17(3)4/h8-9H,6-7H2,1-5H3,(H2,15,16,18)
• InChIKey: BFMLFFBGQZVWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89772254
• LogD (pH = 7.4): 0.85110927
• Log P: 1.9889028
• 摩尔折射率: 79.0591 cm^3
• 极化性: 29.440653 Å^3
• 极化表面积: 53.6 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: 1.82
• LOG S: -2.69
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5