3-(2-methyl-1H-indol-1-yl)-N-[4-(oxolan-2-yl)butyl]propanamide

• ChemBase ID: 769649
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCCCC1OCCC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCCCC1CCCO1
• InChI: InChI=1S/C20H28N2O2/c1-16-15-17-7-2-3-10-19(17)22(16)13-11-20(23)21-12-5-4-8-18-9-6-14-24-18/h2-3,7,10,15,18H,4-6,8-9,11-14H2,1H3,(H,21,23)
• InChIKey: BKIXJMAKZMIZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)-N-[4-(oxolan-2-yl)butyl]propanamide
• IUPAC Traditional name: 3-(2-methylindol-1-yl)-N-[4-(oxolan-2-yl)butyl]propanamide
• Synonyms: 3-(2-methyl-1H-indol-1-yl)-N-[4-(tetrahydrofuran-2-yl)butyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.174528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0674548
• LogD (pH = 7.4): 3.0674548
• Log P: 3.0674548
• Molar Refractivity: 97.0595 cm^3
• Polarizability: 38.74248 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -4.68
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 8