methyl 3-(naphthalen-2-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 357858
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N2O5/c1-33-28(32)27-24-11-12-29(18-20-9-10-21-6-2-3-7-22(21)16-20)13-14-30(24)26(31)17-25(27)35-19-23-8-4-5-15-34-23/h2-3,6-7,9-10,16-17,23H,4-5,8,11-15,18-19H2,1H3
• InChIKey: GUFKMWBMZLDTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-naphthylmethyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66650677
• LogD (pH = 7.4): 2.4261663
• Log P: 3.0980847
• 摩尔折射率: 136.2583 cm^3
• 极化性: 53.19008 Å^3
• 极化表面积: 68.31 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: 4.21
• LOG S: -4.08
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6