2-(2H-1,3-benzodioxol-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 618897
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)Cc1cc3c(OCO3)cc1)CCCC2
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H22N2O3/c25-22(11-14-6-8-20-21(10-14)27-13-26-20)23-12-15-5-7-19-17(9-15)16-3-1-2-4-18(16)24-19/h5-10,24H,1-4,11-13H2,(H,23,25)
• InChIKey: RVSRVCMLGUTVGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.690544
• LogD (pH = 7.4): 3.690544
• Log P: 3.690544
• 摩尔折射率: 103.0642 cm^3
• 极化性: 40.79758 Å^3
• 极化表面积: 63.35 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: 3.83
• LOG S: -5.11
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4