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

• ChemBase编号: 323299
• 分子式: C22H19ClFN3O4
• 平均质量: 443.8553632
• 单一同位素质量: 443.104812
• SMILES: n12c([C@@H]3CN(C(=O)c4noc(c4)COc4c(cc(cc4)F)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H19ClFN3O4/c23-17-7-15(24)4-5-20(17)30-12-16-8-18(25-31-16)22(29)26-9-13-6-14(11-26)19-2-1-3-21(28)27(19)10-13/h1-5,7-8,13-14H,6,9-12H2
• InChIKey: CEHRSTSARWINAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[5-(2-chloro-4-fluorophenoxymethyl)-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,9R)-11-[5-(2-chloro-4-fluorophenoxymethyl)-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-[(2-chloro-4-fluorophenoxy)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): 2.1682084
• LogD (pH = 7.4): 2.1682084
• Log P: 2.1682084
• 摩尔折射率: 114.2092 cm^3
• 极化性: 41.779964 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: 1.98
• LOG S: -4.6
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4