N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 358455
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C17H16N4O3/c1-9-15(16-12(19-9)3-2-4-14(16)22)17(23)18-8-10-5-6-11-13(7-10)21-24-20-11/h5-7,19H,2-4,8H2,1H3,(H,18,23)
• InChIKey: VEALUTDRUPJTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4734745
• LogD (pH = 7.4): 1.4733669
• Log P: 1.4734759
• 摩尔折射率: 88.9312 cm^3
• 极化性: 33.42377 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.63
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 3