methyl 7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 458487
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1ccccn1
• InChI: InChI=1S/C27H27N3O6/c1-3-15-35-21-9-6-7-19(16-21)26(32)29-12-10-22-25(27(33)34-2)23(17-24(31)30(22)14-13-29)36-18-20-8-4-5-11-28-20/h3-9,11,16-17H,1,10,12-15,18H2,2H3
• InChIKey: LNDIRDOFRRKGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(allyloxy)benzoyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7560227
• LogD (pH = 7.4): 1.7637969
• Log P: 1.7638971
• 摩尔折射率: 134.8409 cm^3
• 极化性: 50.66872 Å^3
• 极化表面积: 98.27 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: 2.26
• LOG S: -4.99
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 8