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

• ChemBase编号: 863465
• 分子式: C21H25N3O6
• 平均质量: 415.4397
• 单一同位素质量: 415.17433554
• SMILES: N1(C(=O)c2c(cco2)C)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1occc1C
• InChI: InChI=1S/C21H25N3O6/c1-15-6-10-29-20(15)21(27)24-12-17(30-14-16-3-7-22-8-4-16)11-23(18(25)13-24)9-5-19(26)28-2/h3-4,6-8,10,17H,5,9,11-14H2,1-2H3
• InChIKey: KHUKWGICKYBUSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.42796
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06782896
• LogD (pH = 7.4): 0.17072552
• Log P: 0.17225651
• 摩尔折射率: 106.8156 cm^3
• 极化性: 40.955376 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.08
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7