N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 514938
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1sc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H29N3O2S/c1-3-4-10-24(16-19-8-7-17(2)27-19)21(25)20(18-6-5-9-22-15-18)23-11-13-26-14-12-23/h5-9,15,20H,3-4,10-14,16H2,1-2H3
• InChIKey: IZEJPEBCUUVGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-butyl-N-[(5-methyl-2-thienyl)methyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3167298
• LogD (pH = 7.4): 3.4145393
• Log P: 3.4159331
• 摩尔折射率: 109.3962 cm^3
• 极化性: 42.3855 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.32
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8