1-(5-fluoro-2-methylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 537236
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(Nc1cc(ccc1C)F)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H26FN3O2/c1-13-4-5-15(18)10-16(13)20-17(22)19-11-14-6-8-21(12-14)7-3-9-23-2/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H2,19,20,22)
• InChIKey: WFUVGASIWOSQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(5-fluoro-2-methylphenyl)-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.132705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5158081
• LogD (pH = 7.4): -0.18856369
• Log P: 1.8545892
• 摩尔折射率: 91.2302 cm^3
• 极化性: 34.005928 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: 2.72
• LOG S: -3.88
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7