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

• ChemBase编号: 676517
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C27H28N2O5/c1-32-27(31)26-23-10-12-28(11-4-8-21-9-5-15-33-21)13-14-29(23)25(30)18-24(26)34-22-16-19-6-2-3-7-20(19)17-22/h2-9,15,18,22H,10-14,16-17H2,1H3/b8-4+
• InChIKey: CJCYGPIOBNMCKZ-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(2E)-3-(furan-2-yl)prop-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-(2,3-dihydro-1H-inden-2-yloxy)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(2E)-3-(2-furyl)-2-propen-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): 1.9422565
• LogD (pH = 7.4): 2.9709582
• Log P: 3.0284026
• 摩尔折射率: 132.0093 cm^3
• 极化性: 49.30023 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6