N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase ID: 783518
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C16H18N4O3S/c1-11-14(24-18-17-11)9-19(2)15(21)7-8-20-12-5-3-4-6-13(12)23-10-16(20)22/h3-6H,7-10H2,1-2H3
• InChIKey: ZCTKYCPOKLUDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.55110496
• LogD (pH = 7.4): 0.5511059
• Log P: 0.5511059
• Molar Refractivity: 89.6268 cm^3
• Polarizability: 33.941845 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -2.93
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5