(3R)-N-[4-chloro-3-(furan-2-amido)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 694800
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: C(=O)(Nc1cc(NC(=O)[C@@H]2NCc3c(C2)cccc3)ccc1Cl)c1occc1
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)Nc1ccc(c(c1)NC(=O)c1ccco1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c22-16-8-7-15(11-17(16)25-21(27)19-6-3-9-28-19)24-20(26)18-10-13-4-1-2-5-14(13)12-23-18/h1-9,11,18,23H,10,12H2,(H,24,26)(H,25,27)/t18-/m1/s1
• InChIKey: NGHCTLXQEMAJGR-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[4-chloro-3-(furan-2-amido)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-[4-chloro-3-(furan-2-amido)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-[4-chloro-3-(2-furoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.434996
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1692368
• LogD (pH = 7.4): 2.8843014
• Log P: 3.4519007
• Molar Refractivity: 109.452 cm^3
• Polarizability: 40.65243 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.21
• LOG S: -3.98
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 4