N-methyl-N-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 539977
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: C(=O)(N(Cc1nccs1)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-18(11-15-17-7-9-21-15)16(19)13-6-8-20-14-5-3-2-4-12(14)10-13/h2-5,7,9,13H,6,8,10-11H2,1H3
• InChIKey: JLUZGIZVYJXCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.063993
• LogD (pH = 7.4): 2.0641844
• Log P: 2.0641868
• Molar Refractivity: 82.0363 cm^3
• Polarizability: 31.752676 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3