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

• ChemBase编号: 485012
• 分子式: C26H23N3O5
• 平均质量: 457.47792
• 单一同位素质量: 457.16377085
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(C#C)ccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C26H23N3O5/c1-3-18-7-6-8-19(15-18)25(31)28-12-10-21-24(26(32)33-2)22(16-23(30)29(21)14-13-28)34-17-20-9-4-5-11-27-20/h1,4-9,11,15-16H,10,12-14,17H2,2H3
• InChIKey: MEYNMKHKYGDJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-ethynylbenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3332794
• LogD (pH = 7.4): 1.3410537
• Log P: 1.3411537
• 摩尔折射率: 124.3873 cm^3
• 极化性: 47.278847 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -5.61
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6