2-[4-(dimethyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 377500
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2C(CC(=O)NCc3cnccc3)COCC2)c(nc(s1)C)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1sc(nc1C)C)NCc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c1-12-17(26-13(2)21-12)18(24)22-6-7-25-11-15(22)8-16(23)20-10-14-4-3-5-19-9-14/h3-5,9,15H,6-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: QHXDXTDIYAVHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-morpholinyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.834461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27592528
• LogD (pH = 7.4): -0.20431273
• Log P: -0.20329785
• 摩尔折射率: 97.6578 cm^3
• 极化性: 37.307667 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.54
• LOG S: -0.62
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5