(furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase ID: 836585
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: c1(cscc1)CN(Cc1occc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H18N2OS/c1-14-4-2-5-16(18-14)11-19(10-15-7-9-21-13-15)12-17-6-3-8-20-17/h2-9,13H,10-12H2,1H3
• InChIKey: TUORNMMNFSHGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• Synonyms: (2-furylmethyl)[(6-methylpyridin-2-yl)methyl](3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.254971
• LogD (pH = 7.4): 3.1590207
• Log P: 3.1994472
• Molar Refractivity: 85.235 cm^3
• Polarizability: 32.937775 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -1.83
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6