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

• ChemBase ID: 612771
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-21(23-14-20-6-3-11-28-20)15-7-9-18(10-8-15)24-22(27)25-19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,7-10,19-20H,3,6,11-14H2,(H,23,26)(H2,24,25,27)
• InChIKey: DOJLQYNIXCBYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.956685
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7067819
• LogD (pH = 7.4): 2.706781
• Log P: 2.706782
• Molar Refractivity: 109.0716 cm^3
• Polarizability: 40.893448 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.51
• LOG S: -4.11
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5