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

• ChemBase ID: 517097
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(n(nnn1)CCC(=O)N[C@@H](c1cc(OC)ccc1)C)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C18H26N6O3/c1-14(15-4-3-5-16(12-15)26-2)19-18(25)6-7-24-17(20-21-22-24)13-23-8-10-27-11-9-23/h3-5,12,14H,6-11,13H2,1-2H3,(H,19,25)/t14-/m1/s1
• InChIKey: MHTOFUHQXGHAEP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0744505
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21223806
• LogD (pH = 7.4): 0.26319098
• Log P: 0.26388085
• Molar Refractivity: 113.4763 cm^3
• Polarizability: 38.65684 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.57
• LOG S: -1.55
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7