N-(2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}ethyl)acetamide

• ChemBase ID: 521707
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCNC(=O)C)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCNC(=O)C)C
• InChI: InChI=1S/C16H23N3O2/c1-12(20)17-8-9-18-15(21)16(19(2)3)10-13-6-4-5-7-14(13)11-16/h4-7H,8-11H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: ITSNJUAAHHEBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-(dimethylamino)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8069535
• LogD (pH = 7.4): -0.08158737
• Log P: 0.44768608
• Molar Refractivity: 82.5724 cm^3
• Polarizability: 31.95394 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -0.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4