2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-3-amine

• ChemBase ID: 842145
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c(ccs1)N
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C17H21N3OS/c1-13-5-2-3-6-15(13)19-8-4-9-20(11-10-19)17(21)16-14(18)7-12-22-16/h2-3,5-7,12H,4,8-11,18H2,1H3
• InChIKey: ZGXOSBKXKXNVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1901295
• LogD (pH = 7.4): 3.3149662
• Log P: 3.3168147
• Molar Refractivity: 92.9753 cm^3
• Polarizability: 33.9268 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.62
• LOG S: -3.74
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2