N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 366012
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(c(nns1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1nnsc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-5-13-15(22-19-18-13)16(20)17-9-11-8-12-6-3-4-7-14(12)21-10-11/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,17,20)
• InChIKey: LQYSAVUQVIXVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8336692
• LogD (pH = 7.4): 2.8333285
• Log P: 2.8336737
• Molar Refractivity: 86.4066 cm^3
• Polarizability: 32.48995 Å^3
• Polar Surface Area: 64.11 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: 3.3
• LOG S: -4.33
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5