3-(2-amino-1,3-thiazol-4-yl)-N-[2-(azepan-1-yl)-2-phenylethyl]propanamide

• ChemBase ID: 718898
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n1c(scc1CCC(=O)NCC(N1CCCCCC1)c1ccccc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C20H28N4OS/c21-20-23-17(15-26-20)10-11-19(25)22-14-18(16-8-4-3-5-9-16)24-12-6-1-2-7-13-24/h3-5,8-9,15,18H,1-2,6-7,10-14H2,(H2,21,23)(H,22,25)
• InChIKey: QTDMJXALVWFRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(azepan-1-yl)-2-phenylethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(azepan-1-yl)-2-phenylethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-azepan-1-yl-2-phenylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6177225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27798638
• LogD (pH = 7.4): 1.3983431
• Log P: 2.9581485
• Molar Refractivity: 106.6887 cm^3
• Polarizability: 41.085632 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -4.03
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7