4-(but-2-ynoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 412276
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)CN(C(=O)C#CC)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: CC#CC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C20H22N4O3S/c1-3-4-19(25)24-11-18(27-13-16-5-7-21-8-6-16)10-23(20(26)12-24)9-17-14-28-15(2)22-17/h5-8,14,18H,9-13H2,1-2H3
• InChIKey: HFOUEVHNBSLRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(but-2-ynoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(but-2-ynoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2-butynoyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.349512
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6076626
• LogD (pH = 7.4): 0.71152866
• Log P: 0.713072
• 摩尔折射率: 105.5405 cm^3
• 极化性: 40.151714 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 1.38
• LOG S: -1.69
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6