1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 726462
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nnc(cc4)OC)cc3)C2)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(nn1)OC
• InChI: InChI=1S/C27H29N3O4/c1-32-21-8-6-20(7-9-21)27(13-3-4-14-27)26(31)28-17-22-16-19-15-18(5-11-24(19)34-22)23-10-12-25(33-2)30-29-23/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: ACOMQNKDDBCUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: 1-(4-methoxyphenyl)-N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014557
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4105806
• LogD (pH = 7.4): 4.410593
• Log P: 4.410593
• Molar Refractivity: 129.8023 cm^3
• Polarizability: 51.12252 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.32
• LOG S: -6.32
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5