2-(1,4-diazepane-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 497821
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C1(C(=O)N2CCCNCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCNCCC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-26(16-12-20-8-3-2-4-9-20)24(18-21-10-5-6-11-22(21)19-24)23(28)27-15-7-13-25-14-17-27/h2-6,8-11,25H,7,12-19H2,1H3
• InChIKey: NULGNHSUMBNBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepane-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: 2-(1,4-diazepane-1-carbonyl)-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• Synonyms: 2-(1,4-diazepan-1-ylcarbonyl)-N-methyl-N-(2-phenylethyl)-2-indanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5272672
• LogD (pH = 7.4): 0.8642204
• Log P: 3.186665
• Molar Refractivity: 115.0639 cm^3
• Polarizability: 44.783928 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.21
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5