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

• ChemBase ID: 519186
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: c1(n(nnn1)CCCC(=O)N(CC1Oc2c(C1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c1-24(14-17-13-16-5-2-3-6-18(16)29-17)20(27)7-4-8-26-19(21-22-23-26)15-25-9-11-28-12-10-25/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: VRLGIZMNGYBOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.48828787
• LogD (pH = 7.4): 0.5359043
• Log P: 0.5365464
• Molar Refractivity: 121.1654 cm^3
• Polarizability: 41.6087 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.33
• LOG S: -1.29
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 8