N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 852649
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1c(scc1CN(C(=O)CCCn1nnnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCCn1cnnn1
• InChI: InChI=1S/C16H18N6OS/c1-21(15(23)8-5-9-22-12-17-19-20-22)10-14-11-24-16(18-14)13-6-3-2-4-7-13/h2-4,6-7,11-12H,5,8-10H2,1H3
• InChIKey: OWKHZNYQWWZMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4861785
• LogD (pH = 7.4): 1.4862852
• Log P: 1.4862865
• Molar Refractivity: 115.0896 cm^3
• Polarizability: 35.314274 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.21
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 7