1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 652671
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NC1Cc3c(OC1)cccc3)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NC1COc3c(C1)cccc3)n(c(=O)n2C)C
• InChI: InChI=1S/C20H22N4O4/c1-23-15-9-14(18(27-3)10-16(15)24(2)20(23)26)22-19(25)21-13-8-12-6-4-5-7-17(12)28-11-13/h4-7,9-10,13H,8,11H2,1-3H3,(H2,21,22,25)
• InChIKey: BVJLKXHANUDDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9492828
• LogD (pH = 7.4): 1.9492685
• Log P: 1.949283
• Molar Refractivity: 104.6582 cm^3
• Polarizability: 39.23479 Å^3
• Polar Surface Area: 83.14 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: 2.72
• LOG S: -4.31
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 3