N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 485577
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCC(COc1cc(OC)ccc1)O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nc(nc2c1CCCC2)N1CCCC1)O
• InChI: InChI=1S/C23H30N4O4/c1-30-17-7-6-8-18(13-17)31-15-16(28)14-24-22(29)21-19-9-2-3-10-20(19)25-23(26-21)27-11-4-5-12-27/h6-8,13,16,28H,2-5,9-12,14-15H2,1H3,(H,24,29)
• InChIKey: PABWQIZLZNFKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901357
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8845835
• LogD (pH = 7.4): 2.8847408
• Log P: 2.884743
• Molar Refractivity: 118.2773 cm^3
• Polarizability: 44.604786 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.04
• LOG S: -5.74
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 7