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

• ChemBase ID: 522778
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1nc(sc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O3S/c1-3-13-18-19-14(23-13)8-17-16(20)11-7-10-5-4-6-12(21-2)15(10)22-9-11/h4-6,11H,3,7-9H2,1-2H3,(H,17,20)
• InChIKey: YRSXASBMBGHERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3340303
• LogD (pH = 7.4): 1.3340303
• Log P: 1.334032
• Molar Refractivity: 88.0382 cm^3
• Polarizability: 33.379906 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.71
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5