N'1-[(2-benzyl-1,3-thiazol-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 627655
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C1(CC1)(C(=O)NCc1nc(sc1)Cc1ccccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H17N3O2S/c17-14(20)16(6-7-16)15(21)18-9-12-10-22-13(19-12)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,17,20)(H,18,21)
• InChIKey: QSRVEPUPBFCTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(2-benzyl-1,3-thiazol-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(2-benzyl-1,3-thiazol-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(2-benzyl-1,3-thiazol-4-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.358194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.335689
• LogD (pH = 7.4): 1.3360851
• Log P: 1.3360906
• Molar Refractivity: 83.2636 cm^3
• Polarizability: 32.22095 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -2.74
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 6