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

• ChemBase编号: 401180
• 分子式: C21H25N3O5S
• 平均质量: 431.5053
• 单一同位素质量: 431.15149192
• SMILES: N1(C(=O)Cc2sccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C21H25N3O5S/c1-28-21(27)6-9-23-12-17(29-15-16-4-7-22-8-5-16)13-24(14-20(23)26)19(25)11-18-3-2-10-30-18/h2-5,7-8,10,17H,6,9,11-15H2,1H3
• InChIKey: IEMQMAADTLRFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443026
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3872077
• LogD (pH = 7.4): 0.49010426
• Log P: 0.49163523
• 摩尔折射率: 110.3248 cm^3
• 极化性: 43.004963 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -2.18
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8