2-{4-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide

• ChemBase编号: 321055
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1C(CC(=O)NCCF)COCC1
• Canonical SMILES: FCCNC(=O)CC1COCCN1C(=O)Cn1c2ccccc2c(c1C)C#N
• InChI: InChI=1S/C20H23FN4O3/c1-14-17(11-22)16-4-2-3-5-18(16)25(14)12-20(27)24-8-9-28-13-15(24)10-19(26)23-7-6-21/h2-5,15H,6-10,12-13H2,1H3,(H,23,26)
• InChIKey: IMVWMZIEWURYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide
• IUPAC传统名: 2-{4-[2-(3-cyano-2-methylindol-1-yl)acetyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide
• 别名: 2-{4-[(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-3-morpholinyl}-N-(2-fluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.943346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6437201
• LogD (pH = 7.4): 0.64372
• Log P: 0.6437201
• 摩尔折射率: 101.4605 cm^3
• 极化性: 39.640373 Å^3
• 极化表面积: 87.36 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: 1
• Log P: 1.08
• LOG S: -3.21
• 极化表面积: 87.36 Å^2
• 可自由旋转的化学键: 5