N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 638150
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: n1c2c([nH]c1CCCNC(=O)C1N(Cc3c(C1)cccc3)C)ccc(c2)F
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H23FN4O/c1-26-13-15-6-3-2-5-14(15)11-19(26)21(27)23-10-4-7-20-24-17-9-8-16(22)12-18(17)25-20/h2-3,5-6,8-9,12,19H,4,7,10-11,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: VKGYDMCEIWBCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.910515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9887796
• LogD (pH = 7.4): 2.6403558
• Log P: 2.8134778
• Molar Refractivity: 102.98 cm^3
• Polarizability: 40.620113 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5