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

• ChemBase编号: 845080
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C25H30N4O5/c1-27-18-19(17-26-27)6-4-15-34-22-16-23(30)29-13-12-28(10-3-7-20-8-5-14-33-20)11-9-21(29)24(22)25(31)32-2/h3,5,7-8,14,16-18H,4,6,9-13,15H2,1-2H3/b7-3+
• InChIKey: DKSPIMZEAYQEKN-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-3-(2-furyl)-2-propen-1-yl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71490604
• LogD (pH = 7.4): 1.7437297
• Log P: 1.8011756
• 摩尔折射率: 142.5339 cm^3
• 极化性: 48.704384 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.04
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 9