N-(butan-2-yl)-3-[(4-fluorophenyl)formamido]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 623404
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: c1(CN(C(=O)CCNC(=O)c2ccc(cc2)F)C(CC)C)c(ccs1)C
• Canonical SMILES: CCC(N(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1sccc1C)C
• InChI: InChI=1S/C20H25FN2O2S/c1-4-15(3)23(13-18-14(2)10-12-26-18)19(24)9-11-22-20(25)16-5-7-17(21)8-6-16/h5-8,10,12,15H,4,9,11,13H2,1-3H3,(H,22,25)
• InChIKey: MTJGIDSOQUKFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-[(4-fluorophenyl)formamido]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)propanamide
• 别名: N-(3-{sec-butyl[(3-methyl-2-thienyl)methyl]amino}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9923506
• LogD (pH = 7.4): 3.9923508
• Log P: 3.9923508
• 摩尔折射率: 102.8842 cm^3
• 极化性: 38.789215 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8