9-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 417534
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H21FN4O4/c20-13-2-1-3-14(10-13)27-12-16-23-15(11-28-16)17(25)24-8-4-19(5-9-24)18(26)21-6-7-22-19/h1-3,10-11,22H,4-9,12H2,(H,21,26)
• InChIKey: IDXARVRCFMRAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.096945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7151271
• LogD (pH = 7.4): -0.2340475
• Log P: -0.023252653
• 摩尔折射率: 96.9171 cm^3
• 极化性: 37.078728 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -1.57
• LOG S: -2.0
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4