3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase ID: 446348
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(c(sc1)CCC(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-13-17(23-12-20-13)6-7-18(21)19-11-14-8-9-22-16-5-3-2-4-15(16)10-14/h2-5,12,14H,6-11H2,1H3,(H,19,21)
• InChIKey: ATJGGGXSXDXDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.586037
• LogD (pH = 7.4): 2.586366
• Log P: 2.5863702
• Molar Refractivity: 91.5953 cm^3
• Polarizability: 35.345287 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.76
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5