4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 671143
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-11-18-19-16(24-11)23-9-5-8-17-15(21)14-10-20(2)12-6-3-4-7-13(12)22-14/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,17,21)
• InChIKey: DOEQXMYOIXBHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.82723
• LogD (pH = 7.4): 1.8272468
• Log P: 1.8272471
• Molar Refractivity: 98.5373 cm^3
• Polarizability: 36.90999 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.28
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6