N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase ID: 377749
• Molecular Formular: C27H33N3O4S
• Molecular Mass: 495.63362
• Monoisotopic Mass: 495.21917755
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3cc(OC)ccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H33N3O4S/c1-18-24(19(2)34-28-18)16-26(31)30-11-8-21(9-12-30)25(15-20-6-5-7-23(14-20)33-4)29(3)27(32)22-10-13-35-17-22/h5-7,10,13-14,17,21,25H,8-9,11-12,15-16H2,1-4H3
• InChIKey: GCRLZHWMARQYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylthiophene-3-carboxamide
• Synonyms: N-[1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2109807
• LogD (pH = 7.4): 3.2110276
• Log P: 3.2110283
• Molar Refractivity: 137.982 cm^3
• Polarizability: 51.95881 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -4.91
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 7