1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 491495
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCC1c3c(CCO1)cccc3)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-23-16-7-6-14(10-17(16)27-12-19(23)24)22-20(25)21-11-18-15-5-3-2-4-13(15)8-9-26-18/h2-7,10,18H,8-9,11-12H2,1H3,(H2,21,22,25)
• InChIKey: KFHBLWYQOZQNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.298108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5236741
• LogD (pH = 7.4): 1.5236735
• Log P: 1.5236741
• Molar Refractivity: 101.0133 cm^3
• Polarizability: 38.034164 Å^3
• Polar Surface Area: 79.9 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: 2.37
• LOG S: -3.9
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3