N-(1,3-benzothiazol-2-yl)-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 555225
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(nc2c(s1)cccc2)NC(=O)c1cc(CN2[C@@H](CO)CCC2)ccc1
• Canonical SMILES: OC[C@H]1CCCN1Cc1cccc(c1)C(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c24-13-16-7-4-10-23(16)12-14-5-3-6-15(11-14)19(25)22-20-21-17-8-1-2-9-18(17)26-20/h1-3,5-6,8-9,11,16,24H,4,7,10,12-13H2,(H,21,22,25)/t16-/m1/s1
• InChIKey: CLMMDJWWLUGHOV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.069851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94861585
• LogD (pH = 7.4): 2.7225902
• Log P: 3.6064658
• Molar Refractivity: 104.1817 cm^3
• Polarizability: 40.704018 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -4.76
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5