2-cyclohexyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 318340
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: n1c(oc2c1ccc(C(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C)c2)C1CCCCC1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C(C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)25-12-18(20(13-25)27-3)23-21(26)16-9-10-17-19(11-16)28-22(24-17)15-7-5-4-6-8-15/h9-11,14-15,18,20H,4-8,12-13H2,1-3H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: JCZLNGULMOYYEZ-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86845064
• LogD (pH = 7.4): 2.631206
• Log P: 3.3238099
• Molar Refractivity: 107.9425 cm^3
• Polarizability: 43.122486 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -4.5
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5