3-(1H-indol-3-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 791209
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c27-22(9-8-17-15-24-19-6-2-1-5-18(17)19)25-16-21(20-7-3-4-10-23-20)26-11-13-28-14-12-26/h1-7,10,15,21,24H,8-9,11-14,16H2,(H,25,27)
• InChIKey: KKLBSEGGTBLSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.558564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0689838
• LogD (pH = 7.4): 2.1699774
• Log P: 2.171431
• 摩尔折射率: 108.5444 cm^3
• 极化性: 43.50941 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7