N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 316623
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(sc(nn1)N)C(NC(=O)C1c2c(NC(=O)C1)c(OC)ccc2)(C)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-16(2,14-20-21-15(17)25-14)19-13(23)9-7-11(22)18-12-8(9)5-4-6-10(12)24-3/h4-6,9H,7H2,1-3H3,(H2,17,21)(H,18,22)(H,19,23)
• InChIKey: SOOJWKKVTGXCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80894
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4279631
• LogD (pH = 7.4): 0.4279499
• Log P: 0.42796537
• Molar Refractivity: 96.2596 cm^3
• Polarizability: 35.161026 Å^3
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.07
• LOG S: -3.21
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 4