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

• ChemBase编号: 723446
• 分子式: C24H26N4O6
• 平均质量: 466.48644
• 单一同位素质量: 466.18523457
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H26N4O6/c1-15-18(16(2)34-26-15)12-21(29)27-9-7-19-23(24(31)32-3)20(13-22(30)28(19)11-10-27)33-14-17-6-4-5-8-25-17/h4-6,8,13H,7,9-12,14H2,1-3H3
• InChIKey: HXOQVBQRWKQZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-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-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): -0.14196101
• LogD (pH = 7.4): -0.13413994
• Log P: -0.13403925
• 摩尔折射率: 124.4496 cm^3
• 极化性: 46.34483 Å^3
• 极化表面积: 115.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.79
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 6