3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 521441
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(c1ccc(NC(=O)NCC2CN(CC2)CCCOC)cc1)(F)(F)F
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c1-25-10-2-8-23-9-7-13(12-23)11-21-16(24)22-15-5-3-14(4-6-15)17(18,19)20/h3-6,13H,2,7-12H2,1H3,(H2,21,22,24)
• InChIKey: FDMIYVFJWRBAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.5415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2940832
• LogD (pH = 7.4): 0.033160865
• Log P: 2.0763144
• 摩尔折射率: 91.9463 cm^3
• 极化性: 33.6617 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8