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

• ChemBase ID: 609439
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCO)CCO)C
• Canonical SMILES: OCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCO
• InChI: InChI=1S/C18H27N3O5/c1-19(2)18(25)13-4-5-16-15(10-13)20(3)14(12-26-16)11-17(24)21(6-8-22)7-9-23/h4-5,10,14,22-23H,6-9,11-12H2,1-3H3
• InChIKey: AETBWZIJUWNNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273094
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9149472
• LogD (pH = 7.4): -0.91494554
• Log P: -0.9149455
• Molar Refractivity: 98.507 cm^3
• Polarizability: 37.02778 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: -2.21
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 7