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

• ChemBase编号: 350346
• 分子式: C25H34N4O6
• 平均质量: 486.56066
• 单一同位素质量: 486.24783483
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(onc1C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H34N4O6/c1-17-19(18(2)35-26-17)15-22(30)28-10-7-20-24(25(32)33-3)21(16-23(31)29(20)12-11-28)34-14-13-27-8-5-4-6-9-27/h16H,4-15H2,1-3H3
• InChIKey: IIZJVOJTOWTHPI-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-[2-(piperidin-1-yl)ethoxy]-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-[2-(piperidin-1-yl)ethoxy]-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-(1-piperidinyl)ethoxy]-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): -2.961958
• LogD (pH = 7.4): -1.2989085
• Log P: 0.14669883
• 摩尔折射率: 132.6772 cm^3
• 极化性: 49.484306 Å^3
• 极化表面积: 105.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.66
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7