1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 462561
• Molecular Formular: C20H24N2OS
• Molecular Mass: 340.48236
• Monoisotopic Mass: 340.1609344
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H24N2OS/c23-20(19-9-8-16-5-1-2-7-18(16)19)22-11-4-10-21(12-13-22)15-17-6-3-14-24-17/h1-3,5-7,14,19H,4,8-13,15H2
• InChIKey: KYINKJMIFGSBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99514484
• LogD (pH = 7.4): 2.7490804
• Log P: 3.3885193
• Molar Refractivity: 99.2127 cm^3
• Polarizability: 38.260998 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -4.59
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3