N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 495194
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1cc(CNC(=O)C2COc3c(O2)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N2O3/c1-12-8-15(20-16(9-12)13(2)14(3)23-20)10-22-21(24)19-11-25-17-6-4-5-7-18(17)26-19/h4-9,19,23H,10-11H2,1-3H3,(H,22,24)
• InChIKey: RXHSLUWSMYFSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.764802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6426907
• LogD (pH = 7.4): 3.6426888
• Log P: 3.6426907
• 摩尔折射率: 100.4954 cm^3
• 极化性: 39.61531 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.63
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 3