N-[(5-methylfuran-2-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 397232
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-14-6-7-17(27-14)10-20-19(26)13-25-18(21-22-23-25)12-24-9-8-15-4-2-3-5-16(15)11-24/h2-7H,8-13H2,1H3,(H,20,26)
• InChIKey: TYJREENIQJLYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6482772
• LogD (pH = 7.4): 1.0035619
• Log P: 1.0106344
• Molar Refractivity: 114.2832 cm^3
• Polarizability: 38.047176 Å^3
• Polar Surface Area: 89.08 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: 1.96
• LOG S: -3.01
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6