N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 849959
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12C(C(=O)N(Cc3c(OCC)cccc3)CC=C)CCCCn1nnn2
• Canonical SMILES: C=CCN(C(=O)C1CCCCn2c1nnn2)Cc1ccccc1OCC
• InChI: InChI=1S/C19H25N5O2/c1-3-12-23(14-15-9-5-6-11-17(15)26-4-2)19(25)16-10-7-8-13-24-18(16)20-21-22-24/h3,5-6,9,11,16H,1,4,7-8,10,12-14H2,2H3
• InChIKey: YPZMLQWHCSDZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6218648
• LogD (pH = 7.4): 2.6218648
• Log P: 2.6218648
• Molar Refractivity: 112.967 cm^3
• Polarizability: 37.92518 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -3.98
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7