N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 792073
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ncccc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-2-10-22-18-8-4-3-7-17(18)21(26)24-16-20(19-9-5-6-11-23-19)25-12-14-27-15-13-25/h2-9,11,20,22H,1,10,12-16H2,(H,24,26)
• InChIKey: LOBHTADLWIPVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.329801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4216418
• LogD (pH = 7.4): 2.5008538
• Log P: 2.5019631
• 摩尔折射率: 108.162 cm^3
• 极化性: 40.815895 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.48
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8