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

• ChemBase编号: 753900
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(N2CCOCC2)c(CNC(=O)CCc2c(ncs2)C)cccn1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H22N4O2S/c1-13-15(24-12-20-13)4-5-16(22)19-11-14-3-2-6-18-17(14)21-7-9-23-10-8-21/h2-3,6,12H,4-5,7-11H2,1H3,(H,19,22)
• InChIKey: SJPAWOAKBWEKIZ-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)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.057443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7197021
• LogD (pH = 7.4): 1.3637094
• Log P: 1.3857002
• 摩尔折射率: 94.6958 cm^3
• 极化性: 35.6316 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.36
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6