(2,1,3-benzoxadiazol-5-ylmethyl)(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine

• ChemBase编号: 338898
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: [nH]1c2c(c3c1ccc(c3)CNCc1cc3c(non3)cc1)CCCC2
• Canonical SMILES: N(Cc1ccc2c(c1)non2)Cc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H20N4O/c1-2-4-17-15(3-1)16-9-13(5-7-18(16)22-17)11-21-12-14-6-8-19-20(10-14)24-25-23-19/h5-10,21-22H,1-4,11-12H2
• InChIKey: XJRQKIZKORLENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 17.251263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8945218
• LogD (pH = 7.4): 2.3829598
• Log P: 3.9212003
• 摩尔折射率: 98.5956 cm^3
• 极化性: 39.509068 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4