1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase ID: 410336
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N1(c2cc(NC(=O)NCc3nc4c(s3)CCCC4)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N4O3S/c1-22-13-8-11(6-7-14(13)25-10-17(22)23)20-18(24)19-9-16-21-12-4-2-3-5-15(12)26-16/h6-8H,2-5,9-10H2,1H3,(H2,19,20,24)
• InChIKey: AYLJSRDYHHTINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• Synonyms: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6611526
• LogD (pH = 7.4): 1.6615576
• Log P: 1.6615628
• Molar Refractivity: 98.5219 cm^3
• Polarizability: 36.931686 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.42
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3