6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 433497
• Molecular Formular: C27H25ClN4O2
• Molecular Mass: 472.966
• Monoisotopic Mass: 472.16660374
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1cnc3c1cccc3)C2)c1cc(Cl)ccc1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCc2n(c1=O)CC1CC1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C27H25ClN4O2/c28-21-5-3-4-19(12-21)22-13-20-15-30(11-10-24(20)32(27(22)34)14-18-8-9-18)26(33)16-31-17-29-23-6-1-2-7-25(23)31/h1-7,12-13,17-18H,8-11,14-16H2
• InChIKey: QZSSWOLRPHKGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-3-(3-chlorophenyl)-1-(cyclopropylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-[2-(1,3-benzodiazol-1-yl)acetyl]-3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(1H-benzimidazol-1-ylacetyl)-3-(3-chlorophenyl)-1-(cyclopropylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8343036
• LogD (pH = 7.4): 3.1042738
• Log P: 3.1096873
• Molar Refractivity: 133.4686 cm^3
• Polarizability: 51.694977 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -6.32
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 5