N-[3-chloro-2-(propan-2-yloxy)phenyl]-4-(dimethylamino)azepane-1-carboxamide

• ChemBase ID: 537196
• Molecular Formular: C18H28ClN3O2
• Molecular Mass: 353.88682
• Monoisotopic Mass: 353.18700483
• SMILES: C(=O)(Nc1c(OC(C)C)c(Cl)ccc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CC(Oc1c(cccc1Cl)NC(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)24-17-15(19)8-5-9-16(17)20-18(23)22-11-6-7-14(10-12-22)21(3)4/h5,8-9,13-14H,6-7,10-12H2,1-4H3,(H,20,23)
• InChIKey: KBLRNSASRVCYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-2-(propan-2-yloxy)phenyl]-4-(dimethylamino)azepane-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-2-isopropoxyphenyl)-4-(dimethylamino)azepane-1-carboxamide
• Synonyms: N-(3-chloro-2-isopropoxyphenyl)-4-(dimethylamino)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3480656
• LogD (pH = 7.4): 0.723916
• Log P: 2.9900293
• Molar Refractivity: 99.9222 cm^3
• Polarizability: 38.12558 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.56
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4