5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxybenzamide

• ChemBase ID: 379285
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: c1(C(=O)N)c(ccc(c1)CC1Cc2c(OC1)cccc2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO3/c1-21-17-7-6-12(10-15(17)18(19)20)8-13-9-14-4-2-3-5-16(14)22-11-13/h2-7,10,13H,8-9,11H2,1H3,(H2,19,20)
• InChIKey: KTOPNDKPZMEJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxybenzamide
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methoxybenzamide
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.936346
• LogD (pH = 7.4): 2.9363463
• Log P: 2.9363463
• Molar Refractivity: 85.141 cm^3
• Polarizability: 32.43074 Å^3
• Polar Surface Area: 61.55 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: 3.43
• LOG S: -4.3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4