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

• ChemBase编号: 721730
• 分子式: C23H25N3O7
• 平均质量: 455.4605
• 单一同位素质量: 455.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1c(=O)oc3c1cccc3)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C23H25N3O7/c1-14(2)32-18-12-19(27)25-11-10-24(9-8-16(25)21(18)22(29)31-3)20(28)13-26-15-6-4-5-7-17(15)33-23(26)30/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: WZHGFXUHWYYFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-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-7-oxo-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.177312
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41827616
• LogD (pH = 7.4): 0.41827613
• Log P: 0.41827616
• 摩尔折射率: 118.5994 cm^3
• 极化性: 44.82497 Å^3
• 极化表面积: 105.69 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: 7
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.99
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4