N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 841969
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21FN2O3/c1-13-16(15-5-4-6-17(22)21(15)24-13)11-20(25)23-10-9-14-12-26-18-7-2-3-8-19(18)27-14/h2-8,14,24H,9-12H2,1H3,(H,23,25)
• InChIKey: XGBOTHLONPIESJ-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]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.425242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.903333
• LogD (pH = 7.4): 2.903333
• Log P: 2.903333
• 摩尔折射率: 100.1191 cm^3
• 极化性: 39.42391 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5