4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 539417
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C)c2c(O1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O2S/c1-16-10-11-18(28-16)14-25(13-17-7-5-6-12-23-17)22(26)21-15-24(2)19-8-3-4-9-20(19)27-21/h3-12,21H,13-15H2,1-2H3
• InChIKey: VDUQAXRMKFBORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: 4-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.936246
• LogD (pH = 7.4): 3.953703
• Log P: 3.9539304
• Molar Refractivity: 110.9186 cm^3
• Polarizability: 42.37229 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -2.9
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5