1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase ID: 676357
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H19N5O3/c1-21-15-5-4-12(8-14(15)19-20-21)18-16(23)17-9-11(10-22)7-13-3-2-6-24-13/h2-6,8,11,22H,7,9-10H2,1H3,(H2,17,18,23)
• InChIKey: XDIRAEJWUUHMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88468844
• LogD (pH = 7.4): 0.8846911
• Log P: 0.88469225
• Molar Refractivity: 100.5255 cm^3
• Polarizability: 34.166855 Å^3
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.983643

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.04
• LOG S: -2.49
• Polar Surface Area: 105.21 Å^2
• Rotatable Bonds: 6