N-(oxolan-2-ylmethyl)-4-({[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 723872
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1(cnnc1)CCCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCCn1cnnc1
• InChI: InChI=1S/C18H24N6O3/c25-17(20-11-16-3-1-10-27-16)14-4-6-15(7-5-14)23-18(26)19-8-2-9-24-12-21-22-13-24/h4-7,12-13,16H,1-3,8-11H2,(H,20,25)(H2,19,23,26)
• InChIKey: CEOGDAPNAZOFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-4-({[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-4-({[3-(1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-4-[({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.39957747
• Log P: -0.3995729
• Molar Refractivity: 103.7463 cm^3
• Polarizability: 37.62511 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.981414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39985052

供应商提供(Chembridge)

• Log P: -0.37
• LOG S: -2.91
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 3