N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 360018
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(C(CNC(=O)Cc2cscc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(Cc1cscc1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H21N3O2S/c21-17(11-14-3-10-23-13-14)19-12-16(15-1-4-18-5-2-15)20-6-8-22-9-7-20/h1-5,10,13,16H,6-9,11-12H2,(H,19,21)
• InChIKey: CZUJGTRTBWTLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-3-yl)acetamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.286398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74725777
• LogD (pH = 7.4): 1.1658279
• Log P: 1.1748813
• 摩尔折射率: 90.4098 cm^3
• 极化性: 35.10713 Å^3
• 极化表面积: 54.46 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: -0.18
• LOG S: -1.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6