3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide

• ChemBase ID: 514851
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(NC(=O)c2cc(CN3CC(NC(=O)C)CC3)ccc2)cc(ns1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)C(=O)Nc1snc(c1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-8-17(25-21-12)20-18(24)15-5-3-4-14(9-15)10-22-7-6-16(11-22)19-13(2)23/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XVDFUSLORXPOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• IUPAC Traditional name: 3-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• Synonyms: 3-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(3-methylisothiazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6349379
• LogD (pH = 7.4): 0.95136327
• Log P: 1.2435716
• Molar Refractivity: 99.7868 cm^3
• Polarizability: 37.401264 Å^3
• Polar Surface Area: 74.33 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: 1.48
• LOG S: -3.08
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5