N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

• ChemBase ID: 390439
• Molecular Formular: C18H20ClN3O2S
• Molecular Mass: 377.8883
• Monoisotopic Mass: 377.09647558
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C18H20ClN3O2S/c1-3-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)24-13)15-5-6-20-18(22-15)25-2/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,21,23)
• InChIKey: FZOYHFSXLISGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.102438
• LogD (pH = 7.4): 4.102806
• Log P: 4.1028104
• Molar Refractivity: 101.0607 cm^3
• Polarizability: 40.33324 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -6.02
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3