N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 375057
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O2S/c1-3-17-16-18-10(2)14(22-16)15(20)19-12-8-11-6-4-5-7-13(11)21-9-12/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: OBIJNNLAWQJNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.227516
• LogD (pH = 7.4): 2.2277033
• Log P: 2.2277057
• Molar Refractivity: 87.5648 cm^3
• Polarizability: 32.621067 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: 2.19
• LOG S: -3.38
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4