4-(2-chloropyridine-4-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 605583
• Molecular Formular: C25H24ClN3O2
• Molecular Mass: 433.92996
• Monoisotopic Mass: 433.1557047
• SMILES: N1(C(=O)c2cc(ncc2)Cl)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H24ClN3O2/c26-24-14-20(7-9-27-24)25(30)29-11-12-31-23-6-5-18(13-22(23)17-29)15-28-10-8-19-3-1-2-4-21(19)16-28/h1-7,9,13-14H,8,10-12,15-17H2
• InChIKey: UUTMGPQQXUCVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyridine-4-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2-chloropyridine-4-carbonyl)-7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-chloroisonicotinoyl)-7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6476139
• LogD (pH = 7.4): 3.3902564
• Log P: 3.978823
• Molar Refractivity: 124.2107 cm^3
• Polarizability: 46.92725 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -4.39
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3