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

• ChemBase编号: 350187
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC)C(=O)CCCc1ccccc1
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H31N3O5/c1-32-25(31)12-15-27-16-22(33-19-21-10-13-26-14-11-21)17-28(18-24(27)30)23(29)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-14,22H,5,8-9,12,15-19H2,1H3
• InChIKey: NGOKMSJEFWVUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443476
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3634635
• LogD (pH = 7.4): 1.4663602
• Log P: 1.4678912
• 摩尔折射率: 122.6369 cm^3
• 极化性: 47.96661 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.07
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10