2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 836844
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(nnc(s1)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nnc(s1)C
• InChI: InChI=1S/C15H19N3OS/c1-11-16-17-15(20-11)10-18-8-4-7-14(18)12-5-3-6-13(9-12)19-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3
• InChIKey: PUNHGVUNOJQPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58341074
• LogD (pH = 7.4): 1.8174746
• Log P: 1.9182862
• Molar Refractivity: 81.9866 cm^3
• Polarizability: 31.116045 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.17
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4