N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 342115
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(9-4-5-10-18)12-19-16(22)8-11-21-15-7-3-2-6-14(15)20-17(21)23/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: YPWITRHQOFDCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.732209
• LogD (pH = 7.4): 1.7322078
• Log P: 1.7322091
• Molar Refractivity: 92.6816 cm^3
• Polarizability: 35.204193 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 7