methyl 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 660406
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H34N2O7/c1-33-23-16-19(8-9-22(23)30)6-5-11-28-12-10-21-26(27(32)34-2)24(17-25(31)29(21)14-13-28)36-18-20-7-3-4-15-35-20/h5-6,8-9,16-17,20,30H,3-4,7,10-15,18H2,1-2H3/b6-5+
• InChIKey: OTTWTKFYVSAYIU-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-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

• Acid pKa: 9.992488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8308528
• LogD (pH = 7.4): 2.1335917
• Log P: 2.257287
• 摩尔折射率: 138.5708 cm^3
• 极化性: 52.36146 Å^3
• 极化表面积: 97.77 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: 1
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 7