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

• ChemBase ID: 741000
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: c1(n(nnn1)CCC(=O)NCCN1Cc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N7O2/c28-20(21-7-10-25-8-5-17-3-1-2-4-18(17)15-25)6-9-27-19(22-23-24-27)16-26-11-13-29-14-12-26/h1-4H,5-16H2,(H,21,28)
• InChIKey: LFBXXHSRBRVBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523279
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2064872
• LogD (pH = 7.4): -0.43965632
• Log P: 0.06351011
• Molar Refractivity: 123.923 cm^3
• Polarizability: 42.359997 Å^3
• Polar Surface Area: 88.41 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: 0.09
• LOG S: -3.5
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8