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

• ChemBase ID: 611796
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCO)C
• Canonical SMILES: OCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-20(2)18(24)13-6-7-16-15(10-13)21(3)14(12-25-16)11-17(23)19-8-4-5-9-22/h6-7,10,14,22H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: YWZOKZWQEITXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12880118
• LogD (pH = 7.4): 0.12880284
• Log P: 0.12880285
• Molar Refractivity: 96.828 cm^3
• Polarizability: 36.370964 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.09
• LOG S: -2.13
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7