methyl 1-oxo-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 781188
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(=O)c2cc(C(=O)OC)ccc2ccn1CCCn1nnnc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)CCCn1cnnn1
• InChI: InChI=1S/C15H15N5O3/c1-23-15(22)12-4-3-11-5-8-19(14(21)13(11)9-12)6-2-7-20-10-16-17-18-20/h3-5,8-10H,2,6-7H2,1H3
• InChIKey: DHUYDTVXLUPFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]isoquinoline-7-carboxylate
• Synonyms: methyl 1-oxo-2-[3-(1H-tetrazol-1-yl)propyl]-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7925291
• LogD (pH = 7.4): 0.7925293
• Log P: 0.7925293
• Molar Refractivity: 96.7888 cm^3
• Polarizability: 30.627283 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.52
• LOG S: -2.78
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 6