3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase ID: 487993
• Molecular Formular: C25H28N2O3S
• Molecular Mass: 436.56642
• Monoisotopic Mass: 436.18206377
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(cc1)OCCc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C25H28N2O3S/c1-19-12-16-31-24(19)25(28)27(18-23-6-4-14-29-23)17-20-7-9-22(10-8-20)30-15-11-21-5-2-3-13-26-21/h2-3,5,7-10,12-13,16,23H,4,6,11,14-15,17-18H2,1H3
• InChIKey: UEJCBERZFKGMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• Synonyms: 3-methyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.32026
• LogD (pH = 7.4): 4.5052075
• Log P: 4.5082173
• Molar Refractivity: 122.8243 cm^3
• Polarizability: 47.1684 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -5.63
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9