7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 425495
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C/C=C/c1ccc(cc1)OC)c1nc(C)cnc1C
• InChI: InChI=1S/C26H29N3O3/c1-18-16-27-19(2)25(28-18)21-14-22-17-29(12-13-32-26(22)24(15-21)31-4)11-5-6-20-7-9-23(30-3)10-8-20/h5-10,14-16H,11-13,17H2,1-4H3/b6-5+
• InChIKey: AESBTPAEHCQPNX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8676518
• LogD (pH = 7.4): 3.2913752
• Log P: 3.464964
• Molar Refractivity: 126.5859 cm^3
• Polarizability: 50.025524 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.58
• LOG S: -4.79
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4