1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 831863
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCc1c3c(sc1)CCCC3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2S/c23-8-7-22-12-21-16-9-13(5-6-17(16)22)19(24)20-10-14-11-25-18-4-2-1-3-15(14)18/h5-6,9,11-12,23H,1-4,7-8,10H2,(H,20,24)
• InChIKey: KOKZCAGLQDXLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.45

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.507793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8905015
• LogD (pH = 7.4): 2.9560802
• Log P: 2.957003
• Molar Refractivity: 99.2713 cm^3
• Polarizability: 38.25528 Å^3
• Polar Surface Area: 67.15 Å^2