3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 712271
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c2c(n(c1)CCC)ccc(c2)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-2-9-24-12-21-16-11-14(7-8-17(16)24)22-20(26)23-19-15-6-4-3-5-13(15)10-18(19)25/h3-8,11-12,18-19,25H,2,9-10H2,1H3,(H2,22,23,26)/t18-,19+/m0/s1
• InChIKey: MJIWHHKDXIIBKK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.952035
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4048283
• LogD (pH = 7.4): 2.6786127
• Log P: 2.684145
• Molar Refractivity: 101.1291 cm^3
• Polarizability: 39.26587 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.43
• LOG S: -3.83
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4