N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase ID: 544984
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1nc2c(n1CCCNC(=O)CC1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(14-16-11-10-15-6-1-2-7-17(15)16)21-12-5-13-24-19-9-4-3-8-18(19)22-23-24/h1-4,6-9,16H,5,10-14H2,(H,21,25)
• InChIKey: GSBTULMLJUQTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1223996
• LogD (pH = 7.4): 3.1224039
• Log P: 3.1224039
• Molar Refractivity: 108.6436 cm^3
• Polarizability: 38.51417 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.31
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6