3-{2-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 547384
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-12(2)21-11-17-18-15(21)10-19(3)8-9-20-13-6-4-5-7-14(13)23-16(20)22/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: ZOSKLOLBXGJOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16679591
• LogD (pH = 7.4): 0.9046043
• Log P: 0.93011415
• Molar Refractivity: 88.5739 cm^3
• Polarizability: 33.185417 Å^3
• Polar Surface Area: 63.49 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: 1.84
• LOG S: -2.06
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 6