N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 728327
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1sccc1C
• InChI: InChI=1S/C20H27N3O3S/c1-16-5-13-27-18(16)15-23(7-10-25-2)20(24)19(17-4-3-6-21-14-17)22-8-11-26-12-9-22/h3-6,13-14,19H,7-12,15H2,1-2H3
• InChIKey: BFLIABFGBPXQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8282442
• LogD (pH = 7.4): 1.9114542
• Log P: 1.9126192
• 摩尔折射率: 106.551 cm^3
• 极化性: 41.24854 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8