N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 678009
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(c1n(ccc1)C)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cccn1C)C1CCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O/c1-18-12-6-11-16(18)17(20)19(2)15-10-5-8-13-7-3-4-9-14(13)15/h3-4,6-7,9,11-12,15H,5,8,10H2,1-2H3
• InChIKey: PBALCZNGLCAULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrole-2-carboxamide
• Synonyms: N,1-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2080655
• LogD (pH = 7.4): 3.2080655
• Log P: 3.2080655
• Molar Refractivity: 81.2572 cm^3
• Polarizability: 30.62966 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 1.85
• LOG S: -2.74
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2