methyl 3-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 318276
• 分子式: C20H24N4O5S2
• 平均质量: 464.55836
• 单一同位素质量: 464.11881189
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C20H24N4O5S2/c1-28-18(26)5-8-23-9-15(29-12-14-3-6-21-7-4-14)10-24(11-17(23)25)19(27)16-13-31-20(22-16)30-2/h3-4,6-7,13,15H,5,8-12H2,1-2H3
• InChIKey: YGSXJKFWQJUKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-[4-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 18.428612
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85127115
• LogD (pH = 7.4): 0.9541677
• Log P: 0.9556987
• 摩尔折射率: 116.4521 cm^3
• 极化性: 45.059235 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.89
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7