N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 405360
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(N1CCOCC1)(CNC(=O)CCC(=O)c1ccccc1)c1ncccc1
• Canonical SMILES: O=C(CCC(=O)c1ccccc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O3/c25-20(17-6-2-1-3-7-17)9-10-21(26)23-16-19(18-8-4-5-11-22-18)24-12-14-27-15-13-24/h1-8,11,19H,9-10,12-16H2,(H,23,26)
• InChIKey: FOQGQISIVJDFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-4-oxo-4-phenylbutanamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.856692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3400799
• LogD (pH = 7.4): 1.3724335
• Log P: 1.3728625
• 摩尔折射率: 102.8454 cm^3
• 极化性: 40.187054 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8