7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline

• ChemBase ID: 782271
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-18-7-6-16(25-2)12-19(18)22-20(21-15)24-10-5-11-26-17(14-24)13-23-8-3-4-9-23/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: NWTGHQZZOHEPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline
• IUPAC Traditional name: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline
• Synonyms: 7-methoxy-4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5569266
• LogD (pH = 7.4): 1.2974805
• Log P: 2.5112596
• Molar Refractivity: 103.4 cm^3
• Polarizability: 40.643623 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -2.99
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4