(1S,9S)-11-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 703436
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C24H27N3O4/c1-15-20(25-24(31-15)19-10-18(29-2)7-8-22(19)30-3)14-26-11-16-9-17(13-26)21-5-4-6-23(28)27(21)12-16/h4-8,10,16-17H,9,11-14H2,1-3H3
• InChIKey: XTMSGKDEVFINOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9S)-11-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7488147
• LogD (pH = 7.4): 1.0195649
• Log P: 1.7600198
• Molar Refractivity: 130.2005 cm^3
• Polarizability: 45.552666 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.78
• LOG S: -2.35
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 3