N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 824224
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cccc3)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-19(20(9-3-4-10-20)22-11-5-6-12-22)21-14-16-13-17-7-1-2-8-18(17)24-15-16/h1-2,7-8,16H,3-6,9-15H2,(H,21,23)
• InChIKey: DPDSVUFNTNZHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26552942
• LogD (pH = 7.4): 1.3855009
• Log P: 2.8619924
• Molar Refractivity: 95.2576 cm^3
• Polarizability: 37.334442 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4