5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 524794
• Molecular Formular: C21H22ClN5O3
• Molecular Mass: 427.88408
• Monoisotopic Mass: 427.14111727
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22ClN5O3/c1-13-17-4-2-3-5-18(17)26-20(25-13)6-7-24-21(28)19-9-16(30-27-19)12-29-15-8-14(22)10-23-11-15/h8-11H,2-7,12H2,1H3,(H,24,28)
• InChIKey: RQYRYWQIJOCONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5278049
• LogD (pH = 7.4): 2.5291255
• Log P: 2.529149
• Molar Refractivity: 111.8412 cm^3
• Polarizability: 42.07909 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.81
• LOG S: -6.31
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7