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

• ChemBase ID: 428983
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC(OC)(C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: COC(CNC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H30N6O2/c1-20(2,28-3)15-21-19(27)9-6-11-26-18(22-23-24-26)14-25-12-10-16-7-4-5-8-17(16)13-25/h4-5,7-8H,6,9-15H2,1-3H3,(H,21,27)
• InChIKey: QEJHWPADJFLWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-2-methylpropyl)-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-(2-methoxy-2-methylpropyl)butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(2-methoxy-2-methylpropyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364099
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25195977
• LogD (pH = 7.4): 1.0723133
• Log P: 1.2022034
• Molar Refractivity: 121.6849 cm^3
• Polarizability: 41.55358 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.76
• LOG S: -3.04
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8