methyl 9-(cyclopentyloxy)-3-(3-methylbut-2-en-1-yl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 413542
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC=C(C)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C21H30N2O4/c1-15(2)8-10-22-11-9-17-20(21(25)26-3)18(27-16-6-4-5-7-16)14-19(24)23(17)13-12-22/h8,14,16H,4-7,9-13H2,1-3H3
• InChIKey: JIVJKUHIDKBHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(3-methylbut-2-en-1-yl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(3-methylbut-2-en-1-yl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(3-methyl-2-buten-1-yl)-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55292225
• LogD (pH = 7.4): 2.0315983
• Log P: 2.2369251
• 摩尔折射率: 107.8712 cm^3
• 极化性: 40.69467 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5