N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 513086
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: n1c(c(sc1)CCC(=O)NCC(N1CCCCCC1)c1ccccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H29N3OS/c1-17-20(26-16-23-17)11-12-21(25)22-15-19(18-9-5-4-6-10-18)24-13-7-2-3-8-14-24/h4-6,9-10,16,19H,2-3,7-8,11-15H2,1H3,(H,22,25)
• InChIKey: BBWHKPVPEKRLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.673266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31736955
• LogD (pH = 7.4): 1.9337375
• Log P: 3.492718
• Molar Refractivity: 107.4684 cm^3
• Polarizability: 41.71275 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.46
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7