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

• ChemBase ID: 431087
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N6O2/c1-27(14-20-12-18-7-4-5-9-21(18)31-20)23(30)16-29-22(24-25-26-29)15-28-11-10-17-6-2-3-8-19(17)13-28/h2-9,20H,10-16H2,1H3
• InChIKey: QCZCKBORBAISGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.631381
• LogD (pH = 7.4): 1.9866637
• Log P: 1.9937346
• Molar Refractivity: 130.5587 cm^3
• Polarizability: 44.87018 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.2
• LOG S: -3.13
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6