N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 554391
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(N2CCCC2)cccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-14-10-16(26-22-14)11-15-12-25-13-18(15)21-20(24)17-6-2-3-7-19(17)23-8-4-5-9-23/h2-3,6-7,10,15,18H,4-5,8-9,11-13H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: RHXHSGYIEMOTSU-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.779828
• LogD (pH = 7.4): 1.7803289
• Log P: 1.7803353
• Molar Refractivity: 100.7902 cm^3
• Polarizability: 37.465363 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.71
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5