3-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 467014
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-22(2)19(26)14-5-6-17-16(9-14)23(3)15(11-27-17)10-18(25)21-12-20(13-24)7-4-8-20/h5-6,9,15,24H,4,7-8,10-13H2,1-3H3,(H,21,25)
• InChIKey: UJMRLPNCMRYULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-[({[1-(hydroxymethyl)cyclobutyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-[2-({[1-(hydroxymethyl)cyclobutyl]methyl}amino)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8574505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5639563
• LogD (pH = 7.4): 0.56395805
• Log P: 0.5639581
• Molar Refractivity: 103.7415 cm^3
• Polarizability: 39.32101 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.81
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6