N-(oxolan-2-ylmethyl)-4-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 621265
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1c(scc1)CCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCc1nccs1
• InChI: InChI=1S/C18H22N4O3S/c23-17(21-12-15-2-1-10-25-15)13-3-5-14(6-4-13)22-18(24)20-8-7-16-19-9-11-26-16/h3-6,9,11,15H,1-2,7-8,10,12H2,(H,21,23)(H2,20,22,24)
• InChIKey: QAJVRFZZZIQFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-4-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-4-({[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-(tetrahydrofuran-2-ylmethyl)-4-[({[2-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9795065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2870528
• LogD (pH = 7.4): 1.2874312
• Log P: 1.2874372
• Molar Refractivity: 100.5716 cm^3
• Polarizability: 37.62205 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -3.11
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7