methyl 3-[4-(5-fluoro-1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 657386
• 分子式: C26H28FN3O6
• 平均质量: 497.5154232
• 单一同位素质量: 497.19621385
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CCC(=O)OC)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C26H28FN3O6/c1-34-20-5-3-4-17(10-20)16-36-21-13-29(9-8-25(32)35-2)24(31)15-30(14-21)26(33)23-12-18-11-19(27)6-7-22(18)28-23/h3-7,10-12,21,28H,8-9,13-16H2,1-2H3
• InChIKey: NIMJIBYSGQXGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(5-fluoro-1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(5-fluoro-1H-indole-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-{4-[(5-fluoro-1H-indol-2-yl)carbonyl]-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 12.38426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8200547
• LogD (pH = 7.4): 1.8200507
• Log P: 1.8200547
• 摩尔折射率: 129.184 cm^3
• 极化性: 50.541107 Å^3
• 极化表面积: 101.17 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: 1
• Log P: 4.49
• LOG S: -5.26
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 7