2-(4-chlorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine

• ChemBase ID: 429953
• Molecular Formular: C19H18ClN5O2
• Molecular Mass: 383.83152
• Monoisotopic Mass: 383.11490252
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H18ClN5O2/c20-17-7-5-15(6-8-17)18-12-24(9-10-27-18)19(26)16-3-1-14(2-4-16)11-25-13-21-22-23-25/h1-8,13,18H,9-12H2
• InChIKey: TUQUPDVMGWIUCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5449615
• LogD (pH = 7.4): 2.5449617
• Log P: 2.5449617
• Molar Refractivity: 115.1811 cm^3
• Polarizability: 38.407967 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: 1.69
• LOG S: -3.44
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4