N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 446592
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C25H24FN3O3/c1-29(14-20-11-18-10-19(26)7-9-23(18)27-20)25(30)24-13-22(32-28-24)15-31-21-8-6-16-4-2-3-5-17(16)12-21/h6-13,27H,2-5,14-15H2,1H3
• InChIKey: ZVWONUKARDRXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.846629
• LogD (pH = 7.4): 4.846629
• Log P: 4.846629
• 摩尔折射率: 120.2283 cm^3
• 极化性: 45.874596 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.88
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6