2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase ID: 673264
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-22(2,26)10-9-18-7-5-8-19(15-18)21(25)24-13-6-14-27-20(17-24)16-23-11-3-4-12-23/h5,7-8,15,20,26H,3-4,6,11-14,16-17H2,1-2H3
• InChIKey: CBIQPYRQHXZAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol
• Synonyms: 2-methyl-4-(3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98338497
• LogD (pH = 7.4): 0.73793685
• Log P: 2.0005524
• Molar Refractivity: 105.6048 cm^3
• Polarizability: 41.054916 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.46
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5