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

• ChemBase编号: 750188
• 分子式: C23H24F3N3O5
• 平均质量: 479.4489696
• 单一同位素质量: 479.16680554
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O5/c1-33-21(31)7-10-28-12-19(34-15-16-5-8-27-9-6-16)13-29(14-20(28)30)22(32)17-3-2-4-18(11-17)23(24,25)26/h2-6,8-9,11,19H,7,10,12-15H2,1H3
• InChIKey: IKQZKBAASZXJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430706
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3720094
• LogD (pH = 7.4): 1.474906
• Log P: 1.476437
• 摩尔折射率: 115.3572 cm^3
• 极化性: 43.440258 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.16
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7