1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea

• ChemBase ID: 553242
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c1(c(cc(cc1OC)NC(=O)NCC1c2c(CCO1)cccc2)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2OCCc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H24N2O5/c1-24-16-10-14(11-17(25-2)19(16)26-3)22-20(23)21-12-18-15-7-5-4-6-13(15)8-9-27-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H2,21,22,23)
• InChIKey: QLTRXGOFRPHDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-(3,4,5-trimethoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.405226
• LogD (pH = 7.4): 2.4052255
• Log P: 2.405226
• Molar Refractivity: 102.5199 cm^3
• Polarizability: 38.92045 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -4.27
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 6