5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-2-fluoro-N-methylbenzamide

• ChemBase编号: 466258
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)Nc1cc(C(=O)NC)c(cc1)F
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Nc1ccc(c(c1)C(=O)NC)F)C1CC1
• InChI: InChI=1S/C20H22FN3O2S/c1-22-19(25)17-11-14(5-10-18(17)21)23-20(26)24(15-6-7-15)12-13-3-8-16(27-2)9-4-13/h3-5,8-11,15H,6-7,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: FUINRNWHTJFEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-2-fluoro-N-methylbenzamide
• IUPAC传统名: 5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})carbamoyl]amino}-2-fluoro-N-methylbenzamide
• 别名: 5-[({cyclopropyl[4-(methylthio)benzyl]amino}carbonyl)amino]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.709131
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.360036
• LogD (pH = 7.4): 3.360034
• Log P: 3.360036
• 摩尔折射率: 108.1653 cm^3
• 极化性: 39.96472 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6