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

• ChemBase编号: 533144
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: N1(C(=O)c2ncccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccccn1
• InChI: InChI=1S/C21H24N4O5/c1-29-20(27)7-11-24-12-17(30-15-16-5-9-22-10-6-16)13-25(14-19(24)26)21(28)18-4-2-3-8-23-18/h2-6,8-10,17H,7,11-15H2,1H3
• InChIKey: CEWNZSNZRARNRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.428629
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33767602
• LogD (pH = 7.4): -0.2347648
• Log P: -0.23323363
• 摩尔折射率: 106.8546 cm^3
• 极化性: 41.38822 Å^3
• 极化表面积: 101.93 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: 1.36
• LOG S: -1.77
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7