N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 494030
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c2c(c(nc1CNC(=O)COc1ccc(NC(=O)CC)cc1)C)CCCC2
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H26N4O3/c1-3-20(26)24-15-8-10-16(11-9-15)28-13-21(27)22-12-19-23-14(2)17-6-4-5-7-18(17)25-19/h8-11H,3-7,12-13H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: XXYNOPFCYPJJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[4-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2785425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.489699
• LogD (pH = 7.4): 2.4898286
• Log P: 2.4898357
• Molar Refractivity: 107.2521 cm^3
• Polarizability: 40.52131 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.72
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7