methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 343729
• 分子式: C25H27FN2O7
• 平均质量: 486.4894832
• 单一同位素质量: 486.18022943
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H27FN2O7/c1-16-23(35-14-13-33-16)24(30)27-9-7-19-22(25(31)32-2)20(15-21(29)28(19)11-10-27)34-12-8-17-5-3-4-6-18(17)26/h3-6,15H,7-14H2,1-2H3
• InChIKey: DTBFKGVQYWSKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-7-oxo-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): 0.6773994
• LogD (pH = 7.4): 0.67739975
• Log P: 0.6773998
• 摩尔折射率: 128.1403 cm^3
• 极化性: 47.39135 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.97
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6