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

• ChemBase编号: 377118
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C(=C/C)/C)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C/C(=C/C)/C
• InChI: InChI=1S/C19H28N2O4/c1-6-14(4)12-20-8-7-15-18(19(23)24-5)16(25-13(2)3)11-17(22)21(15)10-9-20/h6,11,13H,7-10,12H2,1-5H3/b14-6+
• InChIKey: MSCFWJOJFCSYQL-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-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-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-[(2E)-2-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): -0.12939759
• LogD (pH = 7.4): 1.407845
• Log P: 1.6556062
• 摩尔折射率: 100.6254 cm^3
• 极化性: 37.741314 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: 2.88
• LOG S: -1.67
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4