N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 437501
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc3oc(nc3cc2)C)C1)CC1CC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC1CC1)NC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H24N4O3/c1-11-21-15-6-5-13(7-17(15)26-11)18(24)22-14-8-16(19(25)20-2)23(10-14)9-12-3-4-12/h5-7,12,14,16H,3-4,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: YDBJTXKVKQDLQG-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-{(3R,5S)-1-(cyclopropylmethyl)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}-2-methyl-1,3-benzoxazole-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4304845
• LogD (pH = 7.4): 0.11592013
• Log P: 0.3713432
• Molar Refractivity: 96.2154 cm^3
• Polarizability: 38.122955 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.05
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5