N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 537456
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N2O3/c1-22-11-9-14-6-7-15(12-17(14)22)20(23)21-10-8-16-13-24-18-4-2-3-5-19(18)25-16/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,21,23)
• InChIKey: KGOITMHNQRXAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8045802
• LogD (pH = 7.4): 2.8045805
• Log P: 2.8045805
• 摩尔折射率: 95.5983 cm^3
• 极化性: 37.715153 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 3.1
• LOG S: -4.3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4