(1S,9S)-11-(5-phenyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 862448
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)noc(c1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H19N3O3/c25-20-8-4-7-18-16-9-14(12-24(18)20)11-23(13-16)21(26)17-10-19(27-22-17)15-5-2-1-3-6-15/h1-8,10,14,16H,9,11-13H2/t14-,16-/m0/s1
• InChIKey: ZMZRALOGNGGYEC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(5-phenyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(5-phenyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(5-phenyl-3-isoxazolyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5018853
• LogD (pH = 7.4): 1.5018853
• Log P: 1.5018853
• 摩尔折射率: 103.2484 cm^3
• 极化性: 38.90503 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2