N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase ID: 865896
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1(nnnc1)CC(=O)N1C(CC(=O)Nc2cc3c(cc2)CCC3)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1cnnn1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H22N6O3/c25-17(20-15-5-4-13-2-1-3-14(13)8-15)9-16-11-27-7-6-24(16)18(26)10-23-12-19-21-22-23/h4-5,8,12,16H,1-3,6-7,9-11H2,(H,20,25)
• InChIKey: QFMYPACKIHJUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1H-tetrazol-1-ylacetyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46935454
• LogD (pH = 7.4): 0.4693546
• Log P: 0.46935463
• Molar Refractivity: 111.922 cm^3
• Polarizability: 36.814316 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.92
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5