N,N-diethyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 450444
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2ccc(cc2)OC)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C24H29N3O3/c1-4-26(5-2)19-12-13-27(16-19)24(28)18-8-11-21-22(15-18)30-23(25-21)14-17-6-9-20(29-3)10-7-17/h6-11,15,19H,4-5,12-14,16H2,1-3H3
• InChIKey: KSXGDLMWXICOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: N,N-diethyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}pyrrolidin-3-amine
• Synonyms: N,N-diethyl-1-{[2-(4-methoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24660341
• LogD (pH = 7.4): 1.1426659
• Log P: 3.0980535
• Molar Refractivity: 117.3036 cm^3
• Polarizability: 46.06467 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -3.24
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3