N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 670201
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-21(11-16-18-13-6-2-3-7-15(13)25-16)17(23)14-10-22(20-19-14)9-12-5-4-8-24-12/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3
• InChIKey: OUMPCOQJOZOQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2669204
• LogD (pH = 7.4): 1.2669209
• Log P: 1.2669209
• Molar Refractivity: 100.6776 cm^3
• Polarizability: 34.998016 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.26
• LOG S: -2.27
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5