4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide

• ChemBase ID: 584465
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(n(nnn1)CCCC(=O)NCc1sccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cccs1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c22-15(16-11-13-3-2-10-24-13)4-1-5-21-14(17-18-19-21)12-20-6-8-23-9-7-20/h2-3,10H,1,4-9,11-12H2,(H,16,22)
• InChIKey: PCIAAKBNNRKNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)butanamide
• Synonyms: 4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]-N-(2-thienylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1582612
• LogD (pH = 7.4): 0.20587753
• Log P: 0.20651966
• Molar Refractivity: 104.2392 cm^3
• Polarizability: 34.835247 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -2.89
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8