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

• ChemBase ID: 830641
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC1CCOCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1CCOCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c28-21(22-14-17-8-12-29-13-9-17)6-3-10-27-20(23-24-25-27)16-26-11-7-18-4-1-2-5-19(18)15-26/h1-2,4-5,17H,3,6-16H2,(H,22,28)
• InChIKey: UCKJIYQUHBOCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48034912
• LogD (pH = 7.4): 0.8439239
• Log P: 0.9738141
• Molar Refractivity: 124.8779 cm^3
• Polarizability: 42.668446 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: 1.01
• LOG S: -2.88
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8