N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 403586
• Molecular Formular: C19H16ClN3O2S
• Molecular Mass: 385.86724
• Monoisotopic Mass: 385.06517545
• SMILES: c1(sc(cc1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C19H16ClN3O2S/c1-11-2-3-17(26-11)19(24)23-9-15-5-13-4-12(6-16(20)18(13)25-15)14-7-21-10-22-8-14/h2-4,6-8,10,15H,5,9H2,1H3,(H,23,24)
• InChIKey: YBNSOCIRRXLFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6777449
• LogD (pH = 7.4): 3.677769
• Log P: 3.6777692
• Molar Refractivity: 102.1166 cm^3
• Polarizability: 39.710564 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -6.2
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4