4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 421605
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ncc[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-3-4-17(25-13)14-9-15-11-22(12-18-20-5-6-21-18)7-8-24-19(15)16(10-14)23-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: PGLPNNQZFLMUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.41
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.4797797
• LogD (pH = 7.4): 3.1472132
• Log P: 3.1771789
• Molar Refractivity: 99.5349 cm^3
• Polarizability: 39.449276 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.618164
• H Acceptors: 4