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

• ChemBase编号: 823924
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n12c([C@@H]3CN(C(=O)c4noc(c4)COc4c(ccc(c4)C)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-15-6-7-16(2)22(8-15)30-14-19-10-20(25-31-19)24(29)26-11-17-9-18(13-26)21-4-3-5-23(28)27(21)12-17/h3-8,10,17-18H,9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: ZNKHRKDWZLWHCB-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[5-(2,5-dimethylphenoxymethyl)-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-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-({5-[(2,5-dimethylphenoxy)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4483047
• LogD (pH = 7.4): 2.4483047
• Log P: 2.4483047
• 摩尔折射率: 119.2704 cm^3
• 极化性: 43.615692 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.72
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4