3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 414261
• Molecular Formular: C16H17Cl2N3O4
• Molecular Mass: 386.22988
• Monoisotopic Mass: 385.0596114
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H17Cl2N3O4/c17-11-2-1-10(7-12(11)18)13-8-20(5-6-25-13)15(23)9-21-14(22)3-4-19-16(21)24/h1-2,7,13H,3-6,8-9H2,(H,19,24)
• InChIKey: NYDWKHBWJPYPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90269023
• LogD (pH = 7.4): 0.9026889
• Log P: 0.90269023
• Molar Refractivity: 91.3093 cm^3
• Polarizability: 35.570747 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.55
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3