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

• ChemBase编号: 501353
• 分子式: C23H25ClFN3O5
• 平均质量: 477.9131032
• 单一同位素质量: 477.14667682
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H25ClFN3O5/c1-32-23(31)7-10-27-12-17(33-15-16-5-8-26-9-6-16)13-28(14-22(27)30)21(29)11-18-19(24)3-2-4-20(18)25/h2-6,8-9,17H,7,10-15H2,1H3
• InChIKey: SIDHTFLPYMFDRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443043
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2210729
• LogD (pH = 7.4): 1.3239695
• Log P: 1.3255005
• 摩尔折射率: 118.4561 cm^3
• 极化性: 45.946808 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: 4.47
• LOG S: -3.03
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8