(2E)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 422374
• Molecular Formular: C27H29N3O4S
• Molecular Mass: 491.60186
• Monoisotopic Mass: 491.18787742
• SMILES: N(C(=O)/C=C/c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C27H29N3O4S/c1-33-24-11-9-20(16-25(24)34-19-21-6-4-13-28-17-21)18-30(23-8-2-3-14-29-27(23)32)26(31)12-10-22-7-5-15-35-22/h4-7,9-13,15-17,23H,2-3,8,14,18-19H2,1H3,(H,29,32)/b12-10+/t23-/m0/s1
• InChIKey: CPUBRKDBTMPDBK-XDQZKXAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[4-methoxy-3-(3-pyridinylmethoxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5026107
• LogD (pH = 7.4): 3.5615282
• Log P: 3.5623477
• Molar Refractivity: 136.2509 cm^3
• Polarizability: 52.243378 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -4.7
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8