N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 863773
• Molecular Formular: C14H18ClN5O2
• Molecular Mass: 323.77802
• Monoisotopic Mass: 323.11490252
• SMILES: n1nn(cn1)CCC(=O)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)CCn1cnnn1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H18ClN5O2/c1-3-19(14(21)6-7-20-10-16-17-18-20)9-11-8-12(15)4-5-13(11)22-2/h4-5,8,10H,3,6-7,9H2,1-2H3
• InChIKey: GBYXJBUUZOYKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-(5-chloro-2-methoxybenzyl)-N-ethyl-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2357717
• LogD (pH = 7.4): 1.2357718
• Log P: 1.2357718
• Molar Refractivity: 96.5634 cm^3
• Polarizability: 31.70116 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -3.6
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7