3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(1-methyl-2-oxopyrrolidin-3-yl)urea

• ChemBase ID: 633009
• Molecular Formular: C17H21N5O4S
• Molecular Mass: 391.44474
• Monoisotopic Mass: 391.13142518
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(s1)NC(=O)NC1CCN(C1=O)C
• InChI: InChI=1S/C17H21N5O4S/c1-22-7-6-11(15(22)23)18-16(24)19-17-21-20-14(27-17)9-10-4-5-12(25-2)13(8-10)26-3/h4-5,8,11H,6-7,9H2,1-3H3,(H2,18,19,21,24)
• InChIKey: YFYMIAVAASYHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(1-methyl-2-oxopyrrolidin-3-yl)urea
• IUPAC Traditional name: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(1-methyl-2-oxopyrrolidin-3-yl)urea
• Synonyms: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-(1-methyl-2-oxopyrrolidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3064165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.42122164
• LogD (pH = 7.4): 0.42071718
• Log P: 0.42122874
• Molar Refractivity: 101.7298 cm^3
• Polarizability: 37.653084 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -2.81
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 6