(2,1,3-benzoxadiazol-5-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 440340
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1cc2c(non2)cc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNCc1ccc2c(c1)non2)F
• InChI: InChI=1S/C19H19FN4O/c1-3-16-11(2)15-8-14(20)7-13(19(15)22-16)10-21-9-12-4-5-17-18(6-12)24-25-23-17/h4-8,21-22H,3,9-10H2,1-2H3
• InChIKey: NJMXVVSVGVVJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.193018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1274178
• LogD (pH = 7.4): 2.6994312
• Log P: 4.0830593
• 摩尔折射率: 96.0132 cm^3
• 极化性: 37.993195 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.47
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4