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

• ChemBase编号: 464773
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1cc2c(non2)cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H20N4O/c1-3-16-12(2)15-8-13(4-6-17(15)21-16)10-20-11-14-5-7-18-19(9-14)23-24-22-18/h4-9,20-21H,3,10-11H2,1-2H3
• InChIKey: KSUDMJZETYNHDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.428387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91343844
• LogD (pH = 7.4): 2.4015305
• Log P: 3.9403574
• 摩尔折射率: 95.7968 cm^3
• 极化性: 38.40476 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: 3.75
• LOG S: -4.14
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4