2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase编号: 865087
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(c(c2c1cccc2)CNCC1Oc2c(OC1)cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-17(16-6-2-3-7-18(16)24(14)12-21(22)25)11-23-10-15-13-26-19-8-4-5-9-20(19)27-15/h2-9,15,23H,10-13H2,1H3,(H2,22,25)
• InChIKey: HUFOYSMWFPWWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methylindol-1-yl)acetamide
• 别名: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.113127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.016077
• LogD (pH = 7.4): 0.29659578
• Log P: 2.099255
• 摩尔折射率: 103.0623 cm^3
• 极化性: 41.298176 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6