1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 676788
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(nnn(c1)C)NC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1nnn(c1)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C14H17N5O2/c1-19-9-13(17-18-19)16-14(20)15-8-11-7-6-10-4-2-3-5-12(10)21-11/h2-5,9,11H,6-8H2,1H3,(H2,15,16,20)/t11-/m1/s1
• InChIKey: LFJQKCGAVZTJBH-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.921525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9308006
• LogD (pH = 7.4): 1.9306781
• Log P: 1.9308023
• Molar Refractivity: 90.2013 cm^3
• Polarizability: 29.075083 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.08
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3