N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 619870
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: n1c2c(c(nc1CNC(=O)CCN1OCCCC1)C)CCCC2
• Canonical SMILES: O=C(NCc1nc(C)c2c(n1)CCCC2)CCN1CCCCO1
• InChI: InChI=1S/C17H26N4O2/c1-13-14-6-2-3-7-15(14)20-16(19-13)12-18-17(22)8-10-21-9-4-5-11-23-21/h2-12H2,1H3,(H,18,22)
• InChIKey: UMBKKEVNCUNJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2036852
• LogD (pH = 7.4): 1.2044482
• Log P: 1.2044584
• Molar Refractivity: 88.4217 cm^3
• Polarizability: 34.22458 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.98
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5