N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 536785
• 分子式: C20H14ClF2N3O3
• 平均质量: 417.7932664
• 单一同位素质量: 417.06917544
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H14ClF2N3O3/c21-12-4-5-17-11(6-12)7-13(25-17)9-24-20(27)18-8-14(29-26-18)10-28-19-15(22)2-1-3-16(19)23/h1-8,25H,9-10H2,(H,24,27)
• InChIKey: BWLCPAVZFWMVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.224163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9174457
• LogD (pH = 7.4): 3.91744
• Log P: 3.9174457
• 摩尔折射率: 102.8706 cm^3
• 极化性: 39.20689 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 4.25
• LOG S: -6.9
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6