4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide

• ChemBase ID: 754421
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(c1ccc(cc1)CNCC(=O)NC1CCCCCCC1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-20-19(24)16-11-9-15(10-12-16)13-21-14-18(23)22-17-7-5-3-2-4-6-8-17/h9-12,17,21H,2-8,13-14H2,1H3,(H,20,24)(H,22,23)
• InChIKey: PQPBWYWVTYJWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide
• IUPAC Traditional name: 4-({[(cyclooctylcarbamoyl)methyl]amino}methyl)-N-methylbenzamide
• Synonyms: 4-({[2-(cyclooctylamino)-2-oxoethyl]amino}methyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734516
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.26990795
• LogD (pH = 7.4): 1.4640756
• Log P: 2.1890357
• Molar Refractivity: 96.3008 cm^3
• Polarizability: 37.259106 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -3.74
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6