N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 530916
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(18-14-17-7-2-4-10-20(17)25-15-18)22-11-13-23-12-5-8-16-6-1-3-9-19(16)23/h1-4,6-7,9-10,18H,5,8,11-15H2,(H,22,24)
• InChIKey: VYQRVCBDUZBQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.9875 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.709405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4427545
• LogD (pH = 7.4): 3.489016
• Log P: 3.489639
• Molar Refractivity: 99.6648 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -4.57