2-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)furan-2-yl]benzonitrile

• ChemBase ID: 865178
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: c1(oc(cc1)CN(Cc1nc(sc1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H17N3OS/c1-13-20-15(12-23-13)10-21(2)11-16-7-8-18(22-16)17-6-4-3-5-14(17)9-19/h3-8,12H,10-11H2,1-2H3
• InChIKey: YSXZUWQRZMOGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• IUPAC Traditional name: 2-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)furan-2-yl]benzonitrile
• Synonyms: 2-[5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-2-furyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8208439
• LogD (pH = 7.4): 2.916975
• Log P: 2.9860144
• Molar Refractivity: 91.4664 cm^3
• Polarizability: 36.157368 Å^3
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.43
• Polar Surface Area: 53.06 Å^2
• Rotatable Bonds: 5