N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 754711
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(n(c(cn1)CNC(=O)C1Cc2c(OCC1)cccc2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-20-14(11-19-17(20)23-2)10-18-16(21)13-7-8-22-15-6-4-3-5-12(15)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: VYWBFLIWUQKVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.35146
• LogD (pH = 7.4): 2.4448645
• Log P: 2.446226
• Molar Refractivity: 92.5654 cm^3
• Polarizability: 35.607967 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4