N-(furan-2-ylmethyl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 333175
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(nnn1)CCCC(=O)NCc1occc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccco1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6O2/c27-20(21-13-18-7-4-12-28-18)8-3-10-26-19(22-23-24-26)15-25-11-9-16-5-1-2-6-17(16)14-25/h1-2,4-7,12H,3,8-11,13-15H2,(H,21,27)
• InChIKey: IFYGQIMTWMMJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(furan-2-ylmethyl)butanamide
• Synonyms: 4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(2-furylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11741613
• LogD (pH = 7.4): 1.2068564
• Log P: 1.336747
• Molar Refractivity: 118.5879 cm^3
• Polarizability: 39.95808 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -3.25
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8