N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine

• ChemBase ID: 690575
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-7-8-16(18-13-20-15(2)25-18)12-19(14)26(23,24)22-10-5-6-17(9-11-22)21(3)4/h7-8,12-13,17H,5-6,9-11H2,1-4H3
• InChIKey: JOSOFCRHVTWIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7202196
• LogD (pH = 7.4): -0.64721155
• Log P: 1.7164015
• Molar Refractivity: 103.31 cm^3
• Polarizability: 41.589695 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -3.14
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3