N-[2-ethyl-1-methyl-5-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide

• ChemBase ID: 836588
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: n1c(n(c2c1cc(C(=O)N1CCSCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H26N4O3S/c1-4-20-24-17-13-15(23(29)27-9-11-31-12-10-27)14-18(21(17)26(20)2)25-22(28)16-7-5-6-8-19(16)30-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
• InChIKey: MXQHWRMSZFMPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-ethyl-1-methyl-5-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-ethyl-3-methyl-6-(thiomorpholine-4-carbonyl)-1,3-benzodiazol-4-yl]-2-methoxybenzamide
• Synonyms: N-[2-ethyl-1-methyl-5-(4-thiomorpholinylcarbonyl)-1H-benzimidazol-7-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6923897
• LogD (pH = 7.4): 2.8967206
• Log P: 2.9001453
• Molar Refractivity: 125.1614 cm^3
• Polarizability: 47.671844 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -5.68
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3