3-(1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 761263
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c24-20(8-7-19-21-17-5-1-2-6-18(17)22-19)23(12-15-9-11-26-14-15)13-16-4-3-10-25-16/h1-2,5-6,9,11,14,16H,3-4,7-8,10,12-13H2,(H,21,22)
• InChIKey: MKEWHEIEKZHXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5376503
• LogD (pH = 7.4): 2.7673435
• Log P: 2.7713451
• Molar Refractivity: 101.8912 cm^3
• Polarizability: 40.627068 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.49
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7