N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 820657
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(CNC(=O)C2CC2)(O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCCC(CC1)(O)CNC(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c1-15-4-7-19-18(12-15)16(2)20(27-19)13-24-10-3-8-22(26,9-11-24)14-23-21(25)17-5-6-17/h4,7,12,17,26H,3,5-6,8-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: CMQGJHIVXKCCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxyazepan-4-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-hydroxy-4-azepanyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7093162
• LogD (pH = 7.4): 0.77748615
• Log P: 2.58146
• Molar Refractivity: 106.453 cm^3
• Polarizability: 42.22685 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.58
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5