(3S)-1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 852168
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)C[C@H](CC1)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CC[C@@H](C1)O
• InChI: InChI=1S/C21H22N2O5/c1-26-17-6-3-13(9-19(17)27-2)10-20-22-16-5-4-14(11-18(16)28-20)21(25)23-8-7-15(24)12-23/h3-6,9,11,15,24H,7-8,10,12H2,1-2H3/t15-/m0/s1
• InChIKey: RGFAUSBFVWCJQS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-ol
• Synonyms: (3S)-1-{[2-(3,4-dimethoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5180172
• LogD (pH = 7.4): 1.5180197
• Log P: 1.5180197
• Molar Refractivity: 102.5428 cm^3
• Polarizability: 40.31672 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -3.94
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3