N,N-dimethyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 643855
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(sc(c2)C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(2)13-8-12(18-23-13)16(21)20-6-5-14-11(9-20)7-15(24-14)17(22)19(3)4/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: AVRZCVJVMQFNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(5-isopropyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(5-isopropyl-3-isoxazolyl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2163653
• LogD (pH = 7.4): 2.2163653
• Log P: 2.2163653
• Molar Refractivity: 93.7235 cm^3
• Polarizability: 34.26416 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.06
• LOG S: -3.1
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3