2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(2-methyl-1-benzofuran-7-yl)morpholine-4-carboxamide

• ChemBase ID: 789547
• Molecular Formular: C18H22N6O4
• Molecular Mass: 386.40508
• Monoisotopic Mass: 386.17025321
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2c3oc(cc3ccc2)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H22N6O4/c1-12-10-13-4-3-5-14(16(13)28-12)19-18(25)23-6-9-27-15(11-23)17-20-21-22-24(17)7-8-26-2/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,25)
• InChIKey: YWYMKKYFZDZSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(2-methyl-1-benzofuran-7-yl)morpholine-4-carboxamide
• IUPAC Traditional name: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-N-(2-methyl-1-benzofuran-7-yl)morpholine-4-carboxamide
• Synonyms: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-N-(2-methyl-1-benzofuran-7-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.452173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8070328
• LogD (pH = 7.4): 0.8069967
• Log P: 0.8070333
• Molar Refractivity: 114.6614 cm^3
• Polarizability: 38.8334 Å^3
• Polar Surface Area: 107.54 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: 0.42
• LOG S: -2.38
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 5