N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methoxyphenyl)benzamide

• ChemBase ID: 470515
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: n1c(scc1CNC(=O)c1cc(c2c(OC)cccc2)ccc1)N
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C18H17N3O2S/c1-23-16-8-3-2-7-15(16)12-5-4-6-13(9-12)17(22)20-10-14-11-24-18(19)21-14/h2-9,11H,10H2,1H3,(H2,19,21)(H,20,22)
• InChIKey: AWMRSABNSQMQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-(2-methoxyphenyl)benzamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2'-methoxybiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.826044
• LogD (pH = 7.4): 2.856771
• Log P: 2.8571782
• Molar Refractivity: 95.105 cm^3
• Polarizability: 36.959106 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.57
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5