6-ethoxy-2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline

• ChemBase ID: 420899
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C25H30N4O4/c1-4-31-19-6-7-21-20(14-19)17(2)26-25(27-21)29-9-5-8-28(10-11-29)15-18-12-22(30-3)24-23(13-18)32-16-33-24/h6-7,12-14H,4-5,8-11,15-16H2,1-3H3
• InChIKey: NYNMYBSWKGDXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 6-ethoxy-2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline
• Synonyms: 6-ethoxy-2-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.4312108
• LogD (pH = 7.4): 3.1473513
• Log P: 3.639514
• Molar Refractivity: 126.7366 cm^3
• Polarizability: 49.724762 Å^3
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.52
• LOG S: -4.8
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 3