N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 499694
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H24N6O3/c25-18(13-24-17(20-21-22-24)12-23-6-1-2-7-23)19-11-14-4-5-15-16(10-14)27-9-3-8-26-15/h4-5,10H,1-3,6-9,11-13H2,(H,19,25)
• InChIKey: CZTSIYOHQVQULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668989
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9307261
• LogD (pH = 7.4): -0.07075429
• Log P: -0.034645468
• Molar Refractivity: 112.1842 cm^3
• Polarizability: 37.925022 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.81
• LOG S: -2.61
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6