N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 506180
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(nc(sc1)NC)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C15H17N3O2S/c1-16-15-18-12(9-21-15)14(19)17-8-13-11-5-3-2-4-10(11)6-7-20-13/h2-5,9,13H,6-8H2,1H3,(H,16,18)(H,17,19)
• InChIKey: ZUMOAXFCVVEUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0263786
• LogD (pH = 7.4): 2.0263865
• Log P: 2.0263865
• Molar Refractivity: 83.1725 cm^3
• Polarizability: 30.799425 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.36
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4