methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 393072
• 分子式: C24H23N3O7S
• 平均质量: 497.52032
• 单一同位素质量: 497.12567109
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C24H23N3O7S/c1-31-24(30)20-16-5-7-26(23(29)22-21-18(14-35-22)32-10-11-33-21)8-9-27(16)19(28)12-17(20)34-13-15-4-2-3-6-25-15/h2-4,6,12,14H,5,7-11,13H2,1H3
• InChIKey: SJTSUOGWHARVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-7-oxo-9-(2-pyridinylmethoxy)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6084581
• LogD (pH = 7.4): 0.6162323
• Log P: 0.61633235
• 摩尔折射率: 127.0623 cm^3
• 极化性: 47.81125 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: 1.16
• LOG S: -4.1
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 5