N-{4-fluoro-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 646381
• 分子式: C15H18FN5O2S2
• 平均质量: 383.4641232
• 单一同位素质量: 383.08859506
• SMILES: s1c(nnc1C)SCCNC(=O)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCCSc1nnc(s1)C)F
• InChI: InChI=1S/C15H18FN5O2S2/c1-3-13(22)18-10-4-5-11(16)12(8-10)19-14(23)17-6-7-24-15-21-20-9(2)25-15/h4-5,8H,3,6-7H2,1-2H3,(H,18,22)(H2,17,19,23)
• InChIKey: GSIXOXVAXJRBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-{4-fluoro-3-[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-(4-fluoro-3-{[({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.408553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9346453
• LogD (pH = 7.4): 1.9346077
• Log P: 1.9346483
• 摩尔折射率: 100.497 cm^3
• 极化性: 36.078087 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7