{5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 564531
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(c3cc(C(=O)N4CCCC4)ccn3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N3O2/c1-13-8-15-10-16(12-21)25-19(15)17(9-13)18-11-14(4-5-22-18)20(24)23-6-2-3-7-23/h4-5,8-9,11,16H,2-3,6-7,10,12,21H2,1H3
• InChIKey: XHWOOLRFWOGSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-methyl-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-methyl-7-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81476206
• LogD (pH = 7.4): 0.27069846
• Log P: 2.1508608
• Molar Refractivity: 97.5121 cm^3
• Polarizability: 38.545452 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.16
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3