2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide

• ChemBase ID: 778017
• Molecular Formular: C18H22N6O4
• Molecular Mass: 386.40508
• Monoisotopic Mass: 386.17025321
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2cc3c(C(=O)CC3)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C18H22N6O4/c1-27-8-7-24-17(20-21-22-24)16-11-23(6-9-28-16)18(26)19-13-3-4-14-12(10-13)2-5-15(14)25/h3-4,10,16H,2,5-9,11H2,1H3,(H,19,26)
• InChIKey: WMJVNKBMZXCORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide
• IUPAC Traditional name: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydroinden-5-yl)morpholine-4-carboxamide
• Synonyms: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.793199
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3116587
• LogD (pH = 7.4): 0.31165707
• Log P: 0.31165874
• Molar Refractivity: 114.3383 cm^3
• Polarizability: 37.597607 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.18
• LOG S: -3.17
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 5