(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine

• ChemBase编号: 826199
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: [nH]1c2c(c3c1ccc(c3)CNCc1cc3c(OCCO3)cc1)CCCC2
• Canonical SMILES: N(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H24N2O2/c1-2-4-19-17(3-1)18-11-15(5-7-20(18)24-19)13-23-14-16-6-8-21-22(12-16)26-10-9-25-21/h5-8,11-12,23-24H,1-4,9-10,13-14H2
• InChIKey: DJQNGBPCDYTVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-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): 1.0711302
• LogD (pH = 7.4): 2.5781891
• Log P: 4.08431
• 摩尔折射率: 103.4762 cm^3
• 极化性: 41.15606 Å^3
• 极化表面积: 46.28 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: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.87
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 4