methyl 3-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 362560
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1Oc3c(OC1)cccc3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C26H25N3O7/c1-33-26(32)24-18-8-10-28(25(31)22-16-35-19-6-2-3-7-20(19)36-22)11-12-29(18)23(30)13-21(24)34-15-17-5-4-9-27-14-17/h2-7,9,13-14,22H,8,10-12,15-16H2,1H3
• InChIKey: IMTFDAIFDWAUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-7-oxo-9-(3-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 12.677082
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.59459805
• LogD (pH = 7.4): 0.65351427
• Log P: 0.6543358
• 摩尔折射率: 129.2683 cm^3
• 极化性: 49.281097 Å^3
• 极化表面积: 107.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.74
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 5