N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 736098
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H17N3O4/c1-23-14-4-3-12-7-13(10-24-17(12)8-14)18(22)19-9-11-2-5-15-16(6-11)21-25-20-15/h2-6,8,13H,7,9-10H2,1H3,(H,19,22)
• InChIKey: OFTRMQDVRWMSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0122416
• LogD (pH = 7.4): 2.0122416
• Log P: 2.0122416
• Molar Refractivity: 90.3892 cm^3
• Polarizability: 35.451317 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.37
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 4