2-cyclopropyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 525727
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(nc2c(o1)cc(C(=O)NCCN1CC(c3c(C)cccc3)CC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-16-4-2-3-5-20(16)19-10-12-27(15-19)13-11-25-23(28)18-8-9-21-22(14-18)29-24(26-21)17-6-7-17/h2-5,8-9,14,17,19H,6-7,10-13,15H2,1H3,(H,25,28)
• InChIKey: DRLULQIJELYCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93922514
• LogD (pH = 7.4): 2.7038846
• Log P: 3.7336829
• Molar Refractivity: 113.706 cm^3
• Polarizability: 44.51637 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.53
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6