N-[(2S)-1-methoxypropan-2-yl]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

• ChemBase ID: 680907
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-14(13-24-3)18-17(21)15-6-4-7-16(12-15)25(22,23)20-9-5-8-19(2)10-11-20/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,18,21)/t14-/m0/s1
• InChIKey: SERCVNXRBBNVNO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxypropan-2-yl]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-[(2S)-1-methoxypropan-2-yl]-3-(4-methyl-1,4-diazepan-1-ylsulfonyl)benzamide
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1441506
• LogD (pH = 7.4): 0.22837256
• Log P: 0.37762392
• Molar Refractivity: 98.3622 cm^3
• Polarizability: 38.37453 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -2.95
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5