3-({1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 343844
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1(nnc(c1)Cn1c(=O)oc2c1cccc2)C(c1nccc(c1)C)C1CC1
• Canonical SMILES: Cc1ccnc(c1)C(n1nnc(c1)Cn1c(=O)oc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H19N5O2/c1-13-8-9-21-16(10-13)19(14-6-7-14)25-12-15(22-23-25)11-24-17-4-2-3-5-18(17)27-20(24)26/h2-5,8-10,12,14,19H,6-7,11H2,1H3
• InChIKey: RLMHTJDTQBJTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9938114
• LogD (pH = 7.4): 3.1405833
• Log P: 3.1428494
• Molar Refractivity: 109.3929 cm^3
• Polarizability: 37.698414 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -2.09
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5