N-benzyl-N-methyl-2-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 737570
• Molecular Formular: C22H26N2OS
• Molecular Mass: 366.51964
• Monoisotopic Mass: 366.17658446
• SMILES: C1(C(=O)N2CCSCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2OS/c1-23(17-18-7-3-2-4-8-18)22(21(25)24-11-13-26-14-12-24)15-19-9-5-6-10-20(19)16-22/h2-10H,11-17H2,1H3
• InChIKey: ZKSJBXBRWRTBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-2-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-2-(thiomorpholine-4-carbonyl)-1,3-dihydroinden-2-amine
• Synonyms: N-benzyl-N-methyl-2-(4-thiomorpholinylcarbonyl)-2-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0812986
• LogD (pH = 7.4): 2.85534
• Log P: 3.7351313
• Molar Refractivity: 110.0482 cm^3
• Polarizability: 42.69964 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.19
• LOG S: -3.47
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4