N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 389656
• Molecular Formular: C24H26ClN3O4
• Molecular Mass: 455.93394
• Monoisotopic Mass: 455.16118401
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1ccc(n1)C)OC
• InChI: InChI=1S/C24H26ClN3O4/c1-15-6-8-28(27-15)9-7-23(29)26-14-19-11-17-10-16(12-21(25)24(17)32-19)20-13-18(30-2)4-5-22(20)31-3/h4-6,8,10,12-13,19H,7,9,11,14H2,1-3H3,(H,26,29)
• InChIKey: XBRLEBJWCLVMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3427632
• LogD (pH = 7.4): 3.3438246
• Log P: 3.3438382
• Molar Refractivity: 133.4552 cm^3
• Polarizability: 48.562317 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.22
• LOG S: -6.7
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6