2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 371828
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(CC(=O)NCC(N2CCOCC2)c2ncccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2S/c1-13-20-14(12-24-13)10-17(22)19-11-16(15-4-2-3-5-18-15)21-6-8-23-9-7-21/h2-5,12,16H,6-11H2,1H3,(H,19,22)
• InChIKey: JPNXLAVGAJCZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.019415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70363724
• LogD (pH = 7.4): 0.7945192
• Log P: 0.7958083
• 摩尔折射率: 92.134 cm^3
• 极化性: 36.00909 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -1.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6