9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methyl-4-oxopentanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 381034
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(CC(=O)C)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)C(CC(=O)C)C
• InChI: InChI=1S/C25H31N3O6/c1-16(12-17(2)29)25(32)27-9-8-20-23(21(34-4)14-22(30)28(20)11-10-27)24(31)26-15-18-6-5-7-19(13-18)33-3/h5-7,13-14,16H,8-12,15H2,1-4H3,(H,26,31)
• InChIKey: ASZUKLADQISBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methyl-4-oxopentanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methyl-4-oxopentanoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-(2-methyl-4-oxopentanoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.022873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0496528
• LogD (pH = 7.4): 0.0496539
• Log P: 0.049653925
• 摩尔折射率: 128.6555 cm^3
• 极化性: 48.49142 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 1.08
• LOG S: -3.5
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6