N-(2,2-difluoroethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

• ChemBase ID: 380986
• Molecular Formular: C18H23F2N3O3
• Molecular Mass: 367.3903264
• Monoisotopic Mass: 367.17074805
• SMILES: N1(c2c(OC(CC(=O)NCC(F)F)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: FC(CNC(=O)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)F
• InChI: InChI=1S/C18H23F2N3O3/c1-22-11-13(9-17(24)21-10-16(19)20)26-15-5-4-12(8-14(15)22)18(25)23-6-2-3-7-23/h4-5,8,13,16H,2-3,6-7,9-11H2,1H3,(H,21,24)
• InChIKey: RCKUEUCPLPRJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• Synonyms: N-(2,2-difluoroethyl)-2-[4-methyl-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1137066
• LogD (pH = 7.4): 1.1136774
• Log P: 1.1137156
• Molar Refractivity: 93.1271 cm^3
• Polarizability: 34.551746 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.403614

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -2.67
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5