N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 642877
• Molecular Formular: C17H21F3N4O3
• Molecular Mass: 386.3688496
• Monoisotopic Mass: 386.15657521
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C(F)(F)F)OCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O3/c1-23-13-4-3-11(9-12(13)22-16(23)21-5-7-26-2)15(25)24-6-8-27-14(10-24)17(18,19)20/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: YBBQYWZZBHIADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,3-benzodiazol-2-amine
• Synonyms: N-(2-methoxyethyl)-1-methyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1227895
• LogD (pH = 7.4): 1.6716286
• Log P: 1.687588
• Molar Refractivity: 93.6424 cm^3
• Polarizability: 35.103863 Å^3
• Polar Surface Area: 68.62 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: 0.31
• LOG S: -3.59
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6