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

• ChemBase ID: 619093
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(n(nnn1)CCCC(=O)N(CC#C)CC=C)CN1CCOCC1
• Canonical SMILES: C=CCN(C(=O)CCCn1nnnc1CN1CCOCC1)CC#C
• InChI: InChI=1S/C16H24N6O2/c1-3-7-21(8-4-2)16(23)6-5-9-22-15(17-18-19-22)14-20-10-12-24-13-11-20/h1,4H,2,5-14H2
• InChIKey: VSUZAGRNTKOMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanamide
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanamide
• Synonyms: N-allyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-2-propyn-1-ylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2960844
• LogD (pH = 7.4): -0.24846801
• Log P: -0.24782589
• Molar Refractivity: 104.3763 cm^3
• Polarizability: 34.412292 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.34
• LOG S: -0.41
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 10