6-ethoxy-2-{4-[4-(2-methoxyethoxy)piperidin-1-yl]azepan-1-yl}-4-methylquinazoline

• ChemBase ID: 318995
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(CC2)OCCOC)CCC1
• Canonical SMILES: COCCOC1CCN(CC1)C1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C25H38N4O3/c1-4-31-22-7-8-24-23(18-22)19(2)26-25(27-24)29-12-5-6-20(9-13-29)28-14-10-21(11-15-28)32-17-16-30-3/h7-8,18,20-21H,4-6,9-17H2,1-3H3
• InChIKey: INCLOWNXKKQPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-{4-[4-(2-methoxyethoxy)piperidin-1-yl]azepan-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 6-ethoxy-2-{4-[4-(2-methoxyethoxy)piperidin-1-yl]azepan-1-yl}-4-methylquinazoline
• Synonyms: 6-ethoxy-2-{4-[4-(2-methoxyethoxy)-1-piperidinyl]-1-azepanyl}-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.4095859
• LogD (pH = 7.4): 0.9256215
• Log P: 3.0007787
• Molar Refractivity: 128.5931 cm^3
• Polarizability: 50.544056 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.67
• LOG S: -5.38
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5