N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3-hydroxyphenyl)methyl]acetamide

• ChemBase编号: 492936
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)Cc1c(C)[nH]c2c1cccc2F)C1CC1
• InChI: InChI=1S/C21H21FN2O2/c1-13-18(17-6-3-7-19(22)21(17)23-13)11-20(26)24(15-8-9-15)12-14-4-2-5-16(25)10-14/h2-7,10,15,23,25H,8-9,11-12H2,1H3
• InChIKey: QQMXYHCQVCPZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3-hydroxyphenyl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(3-hydroxyphenyl)methyl]acetamide
• 别名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.414641
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5788486
• LogD (pH = 7.4): 3.574747
• Log P: 3.5789013
• 摩尔折射率: 99.2385 cm^3
• 极化性: 38.66801 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.62
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5