N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 556851
• Molecular Formular: C32H29N3O5
• Molecular Mass: 535.58976
• Monoisotopic Mass: 535.21072104
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCc3cc4c(OCO4)cc3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H29N3O5/c36-31-11-5-15-35(31)27-9-4-7-25(18-27)32(37)34(20-26-8-1-2-14-33-26)19-23-6-3-10-28(16-23)38-21-24-12-13-29-30(17-24)40-22-39-29/h1-4,6-10,12-14,16-18H,5,11,15,19-22H2
• InChIKey: DRAYBXQCVLFJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-3-(2-oxo-1-pyrrolidinyl)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0851393
• LogD (pH = 7.4): 4.1025715
• Log P: 4.1027985
• Molar Refractivity: 149.1928 cm^3
• Polarizability: 57.531223 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.91
• LOG S: -6.01
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 9