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

• ChemBase ID: 704163
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6O2/c1-15-6-7-18(28-15)8-10-21-20(27)14-26-19(22-23-24-26)13-25-11-9-16-4-2-3-5-17(16)12-25/h2-7H,8-14H2,1H3,(H,21,27)
• InChIKey: SWRZANVMBNFVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-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-[2-(5-methylfuran-2-yl)ethyl]acetamide
• Synonyms: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[2-(5-methyl-2-furyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7082369
• LogD (pH = 7.4): 1.0635232
• Log P: 1.0705941
• Molar Refractivity: 119.1486 cm^3
• Polarizability: 39.884834 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -3.78
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7