2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase ID: 840154
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: n1c(scc1C)CNC(=O)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCc1scc(n1)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-8-23-14(18-10)7-17-16(20)15(19(2)3)11-4-5-12-13(6-11)22-9-21-12/h4-6,8,15H,7,9H2,1-3H3,(H,17,20)
• InChIKey: JVVQXFJBXCLYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.538085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19201691
• LogD (pH = 7.4): 1.1103351
• Log P: 1.2323517
• Molar Refractivity: 86.6559 cm^3
• Polarizability: 33.89624 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: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -3.97
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5