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

• ChemBase编号: 519225
• 分子式: C20H26N2O7
• 平均质量: 406.42964
• 单一同位素质量: 406.17400118
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H26N2O7/c1-12(2)29-15-11-16(23)22-8-7-21(6-5-14(22)17(15)20(25)26-4)19(24)18-13(3)27-9-10-28-18/h11-12H,5-10H2,1-4H3
• InChIKey: NPNAEUSAKORNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-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-isopropoxy-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): -0.70505387
• LogD (pH = 7.4): -0.7050535
• Log P: -0.7050535
• 摩尔折射率: 107.7237 cm^3
• 极化性: 40.038223 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.48
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3