3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide

• ChemBase ID: 837370
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(NC(=O)c2cc(CN3C[C@H]4[C@H](CC3)CCCC4)ccc2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2)Nc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-15-21(16(2)27-24-15)23-22(26)19-9-5-6-17(12-19)13-25-11-10-18-7-3-4-8-20(18)14-25/h5-6,9,12,18,20H,3-4,7-8,10-11,13-14H2,1-2H3,(H,23,26)/t18-,20-/m0/s1
• InChIKey: KQXSFGFITNBSAS-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• IUPAC Traditional name: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-(dimethyl-1,2-oxazol-4-yl)benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.766946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47705916
• LogD (pH = 7.4): 2.110197
• Log P: 3.5260198
• Molar Refractivity: 109.8794 cm^3
• Polarizability: 40.92468 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.86
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4