N-methyl-5-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 753518
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-20-18(23)17-9-12-10-22(8-7-16(12)26-17)19(24)15-11-21(2)13-5-3-4-6-14(13)25-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: VJEIPAQOFZCLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9664267
• LogD (pH = 7.4): 1.9664409
• Log P: 1.9664414
• Molar Refractivity: 101.108 cm^3
• Polarizability: 37.76486 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.9
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2