N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 823372
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccc(cc1)N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O4/c1-31-24-11-6-20(17-25(24)32-2)18-29(19-22-5-3-4-12-27-22)26(30)21-7-9-23(10-8-21)28-13-15-33-16-14-28/h3-12,17H,13-16,18-19H2,1-2H3
• InChIKey: ZKQPODDBWVOVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-(3,4-dimethoxybenzyl)-4-(4-morpholinyl)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1405241
• LogD (pH = 7.4): 3.1579576
• Log P: 3.1581848
• Molar Refractivity: 127.9054 cm^3
• Polarizability: 48.632023 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -5.1
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6