N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 728763
• Molecular Formular: C18H19NO5S
• Molecular Mass: 361.41216
• Monoisotopic Mass: 361.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H19NO5S/c1-21-13-4-2-3-12-7-11(9-24-15(12)13)8-19-18(20)17-16-14(10-25-17)22-5-6-23-16/h2-4,10-11H,5-9H2,1H3,(H,19,20)
• InChIKey: QUCLQWYLCQCFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1043646
• LogD (pH = 7.4): 2.1043642
• Log P: 2.1043646
• Molar Refractivity: 92.8156 cm^3
• Polarizability: 35.634167 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.67
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4