2-methoxy-N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

• ChemBase编号: 434454
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C1(=CCCN(C1)Cc1nc(sc1)C)C(N(C(=O)COC)C)C
• Canonical SMILES: COCC(=O)N(C(C1=CCCN(C1)Cc1csc(n1)C)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-12(18(3)16(20)10-21-4)14-6-5-7-19(8-14)9-15-11-22-13(2)17-15/h6,11-12H,5,7-10H2,1-4H3
• InChIKey: PNJUTQCQFWAGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)acetamide
• 别名: 2-methoxy-N-methyl-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.79859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91415894
• LogD (pH = 7.4): 0.4267709
• Log P: 0.56300837
• 摩尔折射率: 89.7591 cm^3
• 极化性: 34.429756 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.83
• LOG S: -2.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6