1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 383649
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(C(=O)C2CN(C(=O)CN3Cc4c(OC(c5cscc5)C3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C25H28N4O3S/c1-27-11-9-26-25(27)24(31)19-6-4-10-29(14-19)23(30)16-28-13-18-5-2-3-7-21(18)32-22(15-28)20-8-12-33-17-20/h2-3,5,7-9,11-12,17,19,22H,4,6,10,13-16H2,1H3
• InChIKey: LWMHGYJJGOIYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: (1-methyl-1H-imidazol-2-yl)(1-{[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69364
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0534232
• LogD (pH = 7.4): 2.71493
• Log P: 2.7345295
• Molar Refractivity: 127.5574 cm^3
• Polarizability: 49.023277 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -4.04
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5