3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]amino}-4-methyl-N-propylbenzamide

• ChemBase ID: 638857
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: C(=O)(Nc1cc(C(=O)NCCC)ccc1C)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C20H23N5O3/c1-4-9-21-19(26)15-7-5-13(2)17(11-15)22-20(27)25(3)12-14-6-8-16-18(10-14)24-28-23-16/h5-8,10-11H,4,9,12H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: KBICNMMTGXCFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]amino}-4-methyl-N-propylbenzamide
• IUPAC Traditional name: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)carbamoyl]amino}-4-methyl-N-propylbenzamide
• Synonyms: 3-({[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]carbonyl}amino)-4-methyl-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8663263
• LogD (pH = 7.4): 2.866326
• Log P: 2.8663266
• Molar Refractivity: 108.3694 cm^3
• Polarizability: 40.545204 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.72
• LOG S: -4.3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6