methyl 3-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 670752
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: N1(C(=O)CCc2cnccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H28N4O5/c1-31-23(30)8-12-26-14-20(32-17-19-6-10-24-11-7-19)15-27(16-22(26)29)21(28)5-4-18-3-2-9-25-13-18/h2-3,6-7,9-11,13,20H,4-5,8,12,14-17H2,1H3
• InChIKey: PTBAXCAFBXMLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-{2-oxo-6-(4-pyridinylmethoxy)-4-[3-(3-pyridinyl)propanoyl]-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.443468
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3906891
• LogD (pH = 7.4): -0.19720308
• Log P: -0.1943499
• 摩尔折射率: 115.879 cm^3
• 极化性: 45.255363 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.72
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9