(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 831408
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c12c(non1)ccc(c2)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccc2c(c1)non2)Cc1ccccn1
• InChI: InChI=1S/C19H18N4OS/c1-14-7-9-25-19(14)13-23(12-16-4-2-3-8-20-16)11-15-5-6-17-18(10-15)22-24-21-17/h2-10H,11-13H2,1H3
• InChIKey: ZQMCRCHZOFEOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4060946
• LogD (pH = 7.4): 3.8298311
• Log P: 4.0037136
• Molar Refractivity: 99.1547 cm^3
• Polarizability: 38.713264 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.63
• LOG S: -2.54
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6