5-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 583927
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H19N5O2/c1-23-21-18(20-22-23)13-6-8-14(9-7-13)19(25)24-11-10-17(24)15-4-3-5-16(12-15)26-2/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: OBEAIRQVKIEGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}phenyl)-2-methyl-2H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9270463
• LogD (pH = 7.4): 2.9270465
• Log P: 2.9270465
• Molar Refractivity: 121.1504 cm^3
• Polarizability: 37.16055 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.03
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4