4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 380332
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1csc(n1)NC)OC
• InChI: InChI=1S/C17H21N3O3S/c1-18-17-19-14(10-24-17)16(21)20-7-6-11(9-20)13-8-12(22-2)4-5-15(13)23-3/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: JUARYEAYPQHGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0621333
• LogD (pH = 7.4): 2.0621412
• Log P: 2.0621412
• Molar Refractivity: 94.4673 cm^3
• Polarizability: 35.237278 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.34
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5