N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylfuran-3-carboxamide

• ChemBase ID: 794491
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H17NO3/c1-11-13(7-9-19-11)16(18)17-10-15-14-5-3-2-4-12(14)6-8-20-15/h2-5,7,9,15H,6,8,10H2,1H3,(H,17,18)
• InChIKey: LMTHTBBSBFUECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methylfuran-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1645222
• LogD (pH = 7.4): 2.1645222
• Log P: 2.1645222
• Molar Refractivity: 76.3321 cm^3
• Polarizability: 28.642603 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.38
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3