2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 504383
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c28-22(23-10-9-15-11-24-17-6-2-1-5-16(15)17)19-13-29-21(26-19)12-27-14-25-18-7-3-4-8-20(18)27/h1-8,11,13-14,24H,9-10,12H2,(H,23,28)
• InChIKey: FZLYROMEZIDMOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.391717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5171564
• LogD (pH = 7.4): 2.78929
• Log P: 2.794774
• 摩尔折射率: 108.5714 cm^3
• 极化性: 43.307827 Å^3
• 极化表面积: 88.74 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.92
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6