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

• ChemBase ID: 831677
• Molecular Formular: C20H30N6O3
• Molecular Mass: 402.4906
• Monoisotopic Mass: 402.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N(CCOc1ccc(cc1)C)C)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CCCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C20H30N6O3/c1-17-5-7-18(8-6-17)29-15-10-24(2)20(27)4-3-9-26-19(21-22-23-26)16-25-11-13-28-14-12-25/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: JZPQETBBECLQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.9020537
• LogD (pH = 7.4): 0.94967014
• Log P: 0.95031226
• Molar Refractivity: 123.2268 cm^3
• Polarizability: 42.25542 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.82
• LOG S: -1.15
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 10