4-(dimethylamino)-N-[3-(3-methoxyphenyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 429519
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)20-10-6-13-25(14-12-20)22(26)23-19-9-4-7-17(15-19)18-8-5-11-21(16-18)27-3/h4-5,7-9,11,15-16,20H,6,10,12-14H2,1-3H3,(H,23,26)
• InChIKey: NWSNQFHQYIDAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-[3-(3-methoxyphenyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 4-(dimethylamino)-N-[3-(3-methoxyphenyl)phenyl]azepane-1-carboxamide
• Synonyms: 4-(dimethylamino)-N-(3'-methoxybiphenyl-3-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0782816
• LogD (pH = 7.4): 0.99363977
• Log P: 3.3584857
• Molar Refractivity: 111.0862 cm^3
• Polarizability: 43.5303 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: 3.03
• LOG S: -4.47
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4