methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 407352
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C20H23N3O5S/c1-27-19(25)4-8-22-10-17(28-13-15-2-6-21-7-3-15)11-23(12-18(22)24)20(26)16-5-9-29-14-16/h2-3,5-7,9,14,17H,4,8,10-13H2,1H3
• InChIKey: DKZHLRDJBRTREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[2-oxo-6-(pyridin-4-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[2-oxo-6-(4-pyridinylmethoxy)-4-(3-thienylcarbonyl)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 18.430689
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27460286
• LogD (pH = 7.4): 0.37749943
• Log P: 0.37903044
• 摩尔折射率: 106.4893 cm^3
• 极化性: 40.980602 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.59
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7