4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 771129
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(OCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOc3c(C1)cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C20H22N4O2S/c25-19(23-7-3-4-8-23)18-16(24-10-12-27-20(24)21-18)14-22-9-11-26-17-6-2-1-5-15(17)13-22/h1-2,5-6,10,12H,3-4,7-9,11,13-14H2
• InChIKey: VKWQNDBTCWQHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4389228
• LogD (pH = 7.4): 2.1181023
• Log P: 2.1395657
• Molar Refractivity: 117.0802 cm^3
• Polarizability: 39.896885 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.0
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3