N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase ID: 383686
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-23(13-18-17-8-4-5-9-19(17)25-22-18)20(24)16-7-3-2-6-15(16)14-10-11-21-12-14/h2-3,6-7,14,21H,4-5,8-13H2,1H3
• InChIKey: FACURWXTOOYMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• Synonyms: N-methyl-2-(3-pyrrolidinyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83814406
• LogD (pH = 7.4): -0.47348425
• Log P: 2.3965266
• Molar Refractivity: 98.7189 cm^3
• Polarizability: 36.983646 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.71
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4