1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 603656
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(CC1)N(C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C21H23N3O3/c1-23(2)16-9-10-24(13-16)21(25)15-7-8-18-19(12-15)27-20(22-18)14-5-4-6-17(11-14)26-3/h4-8,11-12,16H,9-10,13H2,1-3H3
• InChIKey: ZJZOVLFCUXVDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)-1,3-benzoxazole-6-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6444001
• LogD (pH = 7.4): 1.0259297
• Log P: 2.4518032
• Molar Refractivity: 113.7454 cm^3
• Polarizability: 41.31007 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -2.86
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 2