3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 564611
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(c(sc1)CCC(=O)NCC(N1CCOCC1)c1ccncc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c1-14-17(25-13-21-14)2-3-18(23)20-12-16(15-4-6-19-7-5-15)22-8-10-24-11-9-22/h4-7,13,16H,2-3,8-12H2,1H3,(H,20,23)
• InChIKey: IPOFHCWZQXTSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.194173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3260652
• LogD (pH = 7.4): 0.7523005
• Log P: 0.76161045
• 摩尔折射率: 97.643 cm^3
• 极化性: 37.843002 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7