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

• ChemBase ID: 644623
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC)CCCCO)C
• Canonical SMILES: OCCCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-23(10-6-7-11-24)19(25)13-16-14-27-18-9-8-15(20(26)21(2)3)12-17(18)22(16)4/h8-9,12,16,24H,5-7,10-11,13-14H2,1-4H3
• InChIKey: XWVWGGNSZVWGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7092851
• LogD (pH = 7.4): 0.70928687
• Log P: 0.70928687
• Molar Refractivity: 106.4733 cm^3
• Polarizability: 40.040676 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.19
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8