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

• ChemBase ID: 724802
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC1(CC1)CO)C)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(26)14-5-6-17-16(9-14)23(4)15(11-27-17)10-18(25)22(3)12-20(13-24)7-8-20/h5-6,9,15,24H,7-8,10-13H2,1-4H3
• InChIKey: UQLOZIJGAAAYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34306353
• LogD (pH = 7.4): 0.34306547
• Log P: 0.3430655
• Molar Refractivity: 104.0372 cm^3
• Polarizability: 39.32101 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -2.59
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6