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

• ChemBase ID: 728515
• Molecular Formular: C21H27N7O2
• Molecular Mass: 409.48478
• Monoisotopic Mass: 409.22262314
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1nocc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N7O2/c1-16(19-10-13-30-23-19)26(2)21(29)8-5-11-28-20(22-24-25-28)15-27-12-9-17-6-3-4-7-18(17)14-27/h3-4,6-7,10,13,16H,5,8-9,11-12,14-15H2,1-2H3
• InChIKey: RXSJBCJIHGUMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-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-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[1-(3-isoxazolyl)ethyl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.06079468
• LogD (pH = 7.4): 1.3850678
• Log P: 1.514958
• Molar Refractivity: 126.5074 cm^3
• Polarizability: 42.769363 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.13
• LOG S: -2.08
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 8