methyl 3-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 353507
• 分子式: C28H36N2O6
• 平均质量: 496.59524
• 单一同位素质量: 496.25733688
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(OCC1)(C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H36N2O6/c1-28(2)19-21(12-17-36-28)26(32)29-13-11-22-25(27(33)34-3)23(18-24(31)30(22)15-14-29)35-16-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,7,10-17,19H2,1-3H3
• InChIKey: ANDSTSXUIRZFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 2.3237295
• LogD (pH = 7.4): 2.323732
• Log P: 2.323732
• 摩尔折射率: 138.3873 cm^3
• 极化性: 52.68851 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.14
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7