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

• ChemBase ID: 375417
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: O=C(N(CCCN1CCOCC1)C)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N7O2/c1-25(8-4-9-26-11-13-30-14-12-26)21(29)17-28-20(22-23-24-28)16-27-10-7-18-5-2-3-6-19(18)15-27/h2-3,5-6H,4,7-17H2,1H3
• InChIKey: JGYCYXCKNHOMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[3-(morpholin-4-yl)propyl]-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-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.756592
• LogD (pH = 7.4): -0.04099315
• Log P: 0.110133186
• Molar Refractivity: 128.9857 cm^3
• Polarizability: 44.19698 Å^3
• Polar Surface Area: 79.62 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: 1.65
• LOG S: 0.2
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8