methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 347285
• 分子式: C26H34FN3O5
• 平均质量: 487.5636632
• 单一同位素质量: 487.24824942
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)OC)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H34FN3O5/c1-33-22-16-19(6-7-20(22)27)18-29-11-8-21-25(26(32)34-2)23(17-24(31)30(21)13-12-29)35-15-14-28-9-4-3-5-10-28/h6-7,16-17H,3-5,8-15,18H2,1-2H3
• InChIKey: TYROFMJRYRJPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-fluoro-3-methoxyphenyl)methyl]-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluoro-3-methoxybenzyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4383838
• LogD (pH = 7.4): 0.5305798
• Log P: 2.0994916
• 摩尔折射率: 133.7931 cm^3
• 极化性: 50.579895 Å^3
• 极化表面积: 71.55 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: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.0
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7