3-(2-fluoro-4-methoxyphenyl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 371678
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(21(26)23-20-10-9-18(27-2)13-19(20)22)14-16-7-3-4-8-17(16)15-25-11-5-6-12-25/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: HSFYBKJBVOBVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-4-methoxyphenyl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-fluoro-4-methoxyphenyl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N'-(2-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.636563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16458367
• LogD (pH = 7.4): 1.742539
• Log P: 3.381461
• 摩尔折射率: 106.767 cm^3
• 极化性: 39.948887 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6