N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 704777
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CC(CC2)COC)cc1)C
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15(2)27-23-14)5-4-9-21-20(25)17-6-7-19(22-11-17)24-10-8-16(12-24)13-26-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: ODSYQMBKRFHNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-[3-(methoxymethyl)-1-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6152865
• LogD (pH = 7.4): 1.703094
• Log P: 1.704346
• Molar Refractivity: 106.3638 cm^3
• Polarizability: 39.07028 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -5.81
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7