N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 504276
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H23N3O3S/c1-15-8-12-27-18(15)13-22(10-11-24)19(25)7-4-9-23-14-21-17-6-3-2-5-16(17)20(23)26/h2-3,5-6,8,12,14,24H,4,7,9-11,13H2,1H3
• InChIKey: WBBYFPHESLOVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0510998
• LogD (pH = 7.4): 2.0531325
• Log P: 2.0531585
• Molar Refractivity: 107.7867 cm^3
• Polarizability: 39.733982 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.69
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8