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

• ChemBase ID: 655157
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(CC)CC)C
• Canonical SMILES: CCC(CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-6-14(7-2)12-21-19(24)11-16-13-26-18-9-8-15(20(25)22(3)4)10-17(18)23(16)5/h8-10,14,16H,6-7,11-13H2,1-5H3,(H,21,24)
• InChIKey: WDBZCASJQFYUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3750212
• LogD (pH = 7.4): 2.375023
• Log P: 2.375023
• Molar Refractivity: 103.9719 cm^3
• Polarizability: 39.4013 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7