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

• ChemBase ID: 468618
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(c2c(OC(CC(=O)NC3CC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)NC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-21-12-15(11-18(23)20-14-5-6-14)25-17-7-4-13(10-16(17)21)19(24)22-8-2-3-9-22/h4,7,10,14-15H,2-3,5-6,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: GYAJSDCUPNUIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• Synonyms: N-cyclopropyl-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): 1.1129359
• LogD (pH = 7.4): 1.1129444
• Log P: 1.1129445
• Molar Refractivity: 95.7779 cm^3
• Polarizability: 36.119167 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.106657

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.0
• LOG S: -2.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4