N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 387221
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: s1c(C(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-13-5-2-3-6-14(13)22-18(21-12)11-20-19(23)17-9-8-16(25-17)15-7-4-10-24-15/h8-9,15H,2-7,10-11H2,1H3,(H,20,23)
• InChIKey: XIYGLSWNMLAWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.075985 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.635178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0846324
• LogD (pH = 7.4): 3.0847669
• Log P: 3.0847688
• Molar Refractivity: 97.9229 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.09