3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 440345
• 分子式: C16H22F3N3O2S
• 平均质量: 377.4249896
• 单一同位素质量: 377.13848262
• SMILES: C(Sc1ccc(NC(=O)NCC2CN(CC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2S/c1-24-9-8-22-7-6-12(11-22)10-20-15(23)21-13-2-4-14(5-3-13)25-16(17,18)19/h2-5,12H,6-11H2,1H3,(H2,20,21,23)
• InChIKey: KVJJWSOQINDKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.203645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0464231
• LogD (pH = 7.4): 1.5862982
• Log P: 3.1072323
• 摩尔折射率: 94.0927 cm^3
• 极化性: 34.917534 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: 2.54
• LOG S: -4.12
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8