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

• ChemBase ID: 531293
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c1)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)CCS(=O)(=O)N1CCCC1)cccc2
• InChI: InChI=1S/C16H19N5O4S/c22-16-21(14-5-1-2-6-15(14)25-16)12-13-11-19(18-17-13)9-10-26(23,24)20-7-3-4-8-20/h1-2,5-6,11H,3-4,7-10,12H2
• InChIKey: CLHNVGAPEVNNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 3-({1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34718463
• LogD (pH = 7.4): 0.34718624
• Log P: 0.34718627
• Molar Refractivity: 104.287 cm^3
• Polarizability: 36.427586 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.72
• LOG S: -2.57
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 5