1-[3-(dimethylamino)-1-phenylpropyl]-3-(2-fluoro-4-methoxyphenyl)urea

• ChemBase编号: 388263
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-23(2)12-11-17(14-7-5-4-6-8-14)21-19(24)22-18-10-9-15(25-3)13-16(18)20/h4-10,13,17H,11-12H2,1-3H3,(H2,21,22,24)
• InChIKey: LFTNDZYBJVMWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)-1-phenylpropyl]-3-(2-fluoro-4-methoxyphenyl)urea
• IUPAC传统名: 1-[3-(dimethylamino)-1-phenylpropyl]-3-(2-fluoro-4-methoxyphenyl)urea
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-N'-(2-fluoro-4-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.717223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29174694
• LogD (pH = 7.4): 1.2607065
• Log P: 2.9489617
• 摩尔折射率: 98.3413 cm^3
• 极化性: 36.999863 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.94
• LOG S: -4.23
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7