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

• ChemBase ID: 401516
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C21H34N4O3/c1-21(2,14-23(3)4)13-22-19(26)11-16-12-28-18-9-8-15(20(27)24(5)6)10-17(18)25(16)7/h8-10,16H,11-14H2,1-7H3,(H,22,26)
• InChIKey: MOVCRJHFNNRKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0391006
• LogD (pH = 7.4): -0.62153286
• Log P: 1.2918619
• Molar Refractivity: 112.6695 cm^3
• Polarizability: 42.768726 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.58
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7