2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase ID: 615913
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(C(=O)NC(C)C)c(cc1)Cl
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc(c(c1)C(=O)NC(C)C)Cl
• InChI: InChI=1S/C17H24ClN3O4/c1-4-21(14-8-25-9-15(14)22)17(24)20-11-5-6-13(18)12(7-11)16(23)19-10(2)3/h5-7,10,14-15,22H,4,8-9H2,1-3H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: FWYOQMIGTYFJFI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-5-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl}amino)-N-isopropylbenzamide
• Synonyms: 2-chloro-5-[({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)amino]-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.840677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3442464
• LogD (pH = 7.4): 1.344245
• Log P: 1.3442464
• Molar Refractivity: 96.7942 cm^3
• Polarizability: 36.47276 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.96
• LOG S: -2.72
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5