methyl 3-[4-(5-methylthiophene-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 656940
• 分子式: C21H25N3O5S
• 平均质量: 431.5053
• 单一同位素质量: 431.15149192
• SMILES: N1(C(=O)c2sc(cc2)C)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H25N3O5S/c1-15-3-4-18(30-15)21(27)24-12-17(29-14-16-5-8-22-9-6-16)11-23(19(25)13-24)10-7-20(26)28-2/h3-6,8-9,17H,7,10-14H2,1-2H3
• InChIKey: MXFRMWBDNRQSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(5-methylthiophene-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(5-methylthiophene-2-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[4-[(5-methyl-2-thienyl)carbonyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.052903
• LogD (pH = 7.4): 1.1557996
• Log P: 1.1573306
• 摩尔折射率: 111.3297 cm^3
• 极化性: 42.737816 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
• Acid pKa: 18.429638
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.73
• LOG S: -2.8
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6