5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}thiophene-2-carboxamide

• ChemBase ID: 620126
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: c1(sc(cc1)COC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H30N2O3S/c1-23-14-16-6-7-17(25-16)18(22)20-15-19(8-4-2-3-5-9-19)21-10-12-24-13-11-21/h6-7H,2-5,8-15H2,1H3,(H,20,22)
• InChIKey: AFUREOCRQJNBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}thiophene-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4602449
• LogD (pH = 7.4): 2.8004618
• Log P: 2.9364116
• Molar Refractivity: 100.8726 cm^3
• Polarizability: 39.08168 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.8
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6