6-ethoxy-2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-4-methylquinazoline

• ChemBase ID: 729309
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(C/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C24H30N4O2/c1-4-29-21-8-9-23-22(16-21)19(3)25-24(26-23)28-11-6-10-27(12-13-28)17-18(2)15-20-7-5-14-30-20/h5,7-9,14-16H,4,6,10-13,17H2,1-3H3/b18-15+
• InChIKey: YRAWXXIYNFWUCM-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 6-ethoxy-2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1,4-diazepan-1-yl}-4-methylquinazoline
• Synonyms: 6-ethoxy-2-{4-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1,4-diazepan-1-yl}-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6112098
• LogD (pH = 7.4): 3.3799114
• Log P: 4.0874753
• Molar Refractivity: 121.498 cm^3
• Polarizability: 46.98928 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.95
• LOG S: -5.99
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4