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

• ChemBase ID: 372050
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N6O2/c1-30-20-8-6-17(7-9-20)10-12-23-22(29)16-28-21(24-25-26-28)15-27-13-11-18-4-2-3-5-19(18)14-27/h2-9H,10-16H2,1H3,(H,23,29)
• InChIKey: CNOYTUVOJUFQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997501
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5194591
• LogD (pH = 7.4): 1.8747454
• Log P: 1.8818164
• Molar Refractivity: 127.9608 cm^3
• Polarizability: 43.75639 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.42
• LOG S: -3.42
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7