N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 604997
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1sc(nc1C)COC)C
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-10(16-12-6-4-5-7-13(12)18(24)22-21-16)17(23)19-8-14-11(2)20-15(26-14)9-25-3/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,22,24)
• InChIKey: KHSSMZXVWNHIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2829638
• LogD (pH = 7.4): 1.282913
• Log P: 1.283001
• Molar Refractivity: 98.7245 cm^3
• Polarizability: 37.132732 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.78
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6