N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide

• ChemBase ID: 397477
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)c(cc1)C)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NC(=O)C1CCCC1)C)CC1CCCCO1
• InChI: InChI=1S/C22H33N3O3/c1-3-25(15-19-10-6-7-13-28-19)22(27)23-18-12-11-16(2)20(14-18)24-21(26)17-8-4-5-9-17/h11-12,14,17,19H,3-10,13,15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: RWKWKUHMTVMFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(5-{[ethyl(oxan-2-ylmethyl)carbamoyl]amino}-2-methylphenyl)cyclopentanecarboxamide
• Synonyms: N-[5-({[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]carbonyl}amino)-2-methylphenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9647937
• LogD (pH = 7.4): 3.9647932
• Log P: 3.9647937
• Molar Refractivity: 113.5008 cm^3
• Polarizability: 42.482212 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.97
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6