6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 858364
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12C(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)CCCCn1nnn2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H23N5O3/c1-25-15-9-12-6-8-22(11-13(12)10-16(15)26-2)18(24)14-5-3-4-7-23-17(14)19-20-21-23/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: ZNGTZEVUQCVUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 9-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4160242
• LogD (pH = 7.4): 1.4160242
• Log P: 1.4160242
• Molar Refractivity: 108.8285 cm^3
• Polarizability: 36.316494 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.9
• LOG S: -2.58
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3