(1R,9S)-11-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 674960
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c([C@H]3CN(C(=O)c4cc5nc(oc5cc4)C(C)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CC(c1nc2c(o1)ccc(c2)C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-13(2)21-23-17-9-15(6-7-19(17)28-21)22(27)24-10-14-8-16(12-24)18-4-3-5-20(26)25(18)11-14/h3-7,9,13-14,16H,8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: PKYLGDLJVHMWRB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(2-isopropyl-1,3-benzoxazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,9S)-11-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8974682
• LogD (pH = 7.4): 1.8974695
• Log P: 1.8974695
• Molar Refractivity: 107.4719 cm^3
• Polarizability: 40.90182 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -2.92
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 2