8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 390202
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(C(=O)NCC2(COC)CCCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCC1(CCCC1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H27NO4/c1-22-13-19(8-3-4-9-19)12-20-18(21)15-10-14-6-5-7-16(23-2)17(14)24-11-15/h5-7,15H,3-4,8-13H2,1-2H3,(H,20,21)
• InChIKey: FITNUCDVYVKLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-{[1-(methoxymethyl)cyclopentyl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3478165
• LogD (pH = 7.4): 2.3478167
• Log P: 2.3478167
• Molar Refractivity: 91.7678 cm^3
• Polarizability: 36.0707 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.55
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6