6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole

• ChemBase ID: 502176
• Molecular Formular: C22H21N3O3S
• Molecular Mass: 407.48544
• Monoisotopic Mass: 407.13036255
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)c2cc3oc(nc3cc2)CCOC)CCC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H21N3O3S/c1-27-12-10-20-23-15-9-8-14(13-18(15)28-20)22(26)25-11-4-6-17(25)21-24-16-5-2-3-7-19(16)29-21/h2-3,5,7-9,13,17H,4,6,10-12H2,1H3
• InChIKey: PJPPUUWKZSRTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methoxyethyl)-1,3-benzoxazole
• Synonyms: 6-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-(2-methoxyethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.359387
• LogD (pH = 7.4): 3.3594325
• Log P: 3.359433
• Molar Refractivity: 109.485 cm^3
• Polarizability: 44.321316 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -4.69
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4