1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide

• ChemBase ID: 681742
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(C(C(=O)NCCCSCc2cc(ccc2)C)CCCCC1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H30N2OS/c1-16-8-6-9-17(14-16)15-23-13-7-11-20-19(22)18-10-4-3-5-12-21(18)2/h6,8-9,14,18H,3-5,7,10-13,15H2,1-2H3,(H,20,22)
• InChIKey: GYXFMXXBGUFCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)azepane-2-carboxamide
• Synonyms: 1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.929742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0053768
• LogD (pH = 7.4): 2.7764194
• Log P: 3.7341301
• Molar Refractivity: 100.8202 cm^3
• Polarizability: 39.274944 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.43
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7