1-({4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 692115
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H19N5O2/c1-26-17-4-2-3-16(11-17)18-9-10-24(18)19(25)15-7-5-14(6-8-15)12-23-13-20-21-22-23/h2-8,11,13,18H,9-10,12H2,1H3
• InChIKey: ZNEDKWQZCUFYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-({4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}benzyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8901808
• LogD (pH = 7.4): 1.890181
• Log P: 1.890181
• Molar Refractivity: 110.6614 cm^3
• Polarizability: 36.494373 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.62
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5