methyl 3-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 690797
• 分子式: C26H27FN4O5
• 平均质量: 494.5147832
• 单一同位素质量: 494.1965482
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C26H27FN4O5/c1-17-11-22(21-4-3-19(27)12-23(21)29-17)26(34)31-14-20(36-16-18-5-8-28-9-6-18)13-30(24(32)15-31)10-7-25(33)35-2/h3-6,8-9,11-12,20H,7,10,13-16H2,1-2H3
• InChIKey: KZXLHRQPRMVPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(7-fluoro-2-methylquinoline-4-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 18.430693
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.924794
• LogD (pH = 7.4): 1.0287704
• Log P: 1.0303153
• 摩尔折射率: 128.1127 cm^3
• 极化性: 50.29043 Å^3
• 极化表面积: 101.93 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: 3.41
• LOG S: -3.91
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7