4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 316468
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1CN(CC2COc3c(O2)cccc3)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-20-15-7-3-2-6-14(15)19(23)21(11-18(20)22)10-13-12-24-16-8-4-5-9-17(16)25-13/h2-9,13H,10-12H2,1H3
• InChIKey: UIVXDALWBKCGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4489641
• LogD (pH = 7.4): 1.4489641
• Log P: 1.4489641
• Molar Refractivity: 91.0662 cm^3
• Polarizability: 34.91924 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.5
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2