methyl 3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 397018
• 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)CCn1c(ncc1)CC)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C25H34N4O6/c1-3-21-26-9-12-27(21)11-8-22(30)28-10-7-19-24(25(32)33-2)20(16-23(31)29(19)14-13-28)35-17-18-6-4-5-15-34-18/h9,12,16,18H,3-8,10-11,13-15,17H2,1-2H3
• InChIKey: VOSQXBXHPJBTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(2-ethylimidazol-1-yl)propanoyl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): -0.54253167
• LogD (pH = 7.4): 0.25448334
• Log P: 0.45142335
• 摩尔折射率: 130.5841 cm^3
• 极化性: 49.560734 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.88
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7