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

• ChemBase编号: 518043
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C20H27N3O6/c1-27-19(25)6-9-22-11-16(29-14-15-4-7-21-8-5-15)12-23(13-18(22)24)20(26)17-3-2-10-28-17/h4-5,7-8,16-17H,2-3,6,9-14H2,1H3
• InChIKey: GKBRFOWPMGNYJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.295061
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9163813
• LogD (pH = 7.4): -0.8134847
• Log P: -0.8119537
• 摩尔折射率: 102.4527 cm^3
• 极化性: 40.26853 Å^3
• 极化表面积: 98.27 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: 1.98
• LOG S: 0.36
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7