methyl 4-(5-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 697096
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O4/c1-16-20(24-21(30-16)17-5-7-19(8-6-17)23(28)29-2)15-25-13-9-18(10-14-25)22(27)26-11-3-4-12-26/h5-8,18H,3-4,9-15H2,1-2H3
• InChIKey: LAMNGUPKQHCRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(5-methyl-4-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.113662235
• LogD (pH = 7.4): 1.8160348
• Log P: 2.285132
• Molar Refractivity: 124.603 cm^3
• Polarizability: 44.307922 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.26
• LOG S: -3.24
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5