N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

• ChemBase ID: 504514
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)NCC1(O)CCCNCC1
• InChI: InChI=1S/C17H22N2O2S/c1-12-13-5-2-3-6-14(13)22-15(12)16(20)19-11-17(21)7-4-9-18-10-8-17/h2-3,5-6,18,21H,4,7-11H2,1H3,(H,19,20)
• InChIKey: SEFMBSCRZFXFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282627
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2427089
• LogD (pH = 7.4): -0.39374483
• Log P: 1.9642353
• Molar Refractivity: 89.1814 cm^3
• Polarizability: 35.40752 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.05
• LOG S: -4.13
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3