N'1-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 644678
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: C1(C(=O)Nc2c(c(C(=O)Nc3nccs3)ccc2)C)(CC1)C(=O)N
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)C1(CC1)C(=O)N)Nc1nccs1
• InChI: InChI=1S/C16H16N4O3S/c1-9-10(12(21)20-15-18-7-8-24-15)3-2-4-11(9)19-14(23)16(5-6-16)13(17)22/h2-4,7-8H,5-6H2,1H3,(H2,17,22)(H,19,23)(H,18,20,21)
• InChIKey: YPDNWHZZAHWZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.063498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8798646
• LogD (pH = 7.4): 1.8798567
• Log P: 1.8798656
• Molar Refractivity: 91.617 cm^3
• Polarizability: 33.46694 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.25
• LOG S: -2.8
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5