2-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 414051
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H]1C(=O)NCCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H25N3O5/c1-29-18-9-6-14(11-20(18)30-2)12-21-25-16-8-7-15(13-19(16)31-21)22(27)26-17-5-3-4-10-24-23(17)28/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,24,28)(H,26,27)/t17-/m0/s1
• InChIKey: JAIQXLVYWJWSDH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.470968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9932804
• LogD (pH = 7.4): 1.9932826
• Log P: 1.9932829
• Molar Refractivity: 113.478 cm^3
• Polarizability: 44.592957 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -4.19
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 4