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

• ChemBase编号: 503755
• 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(=O)C(CC)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cccc(c1)OC)OC)C
• InChI: InChI=1S/C25H31N3O6/c1-5-16(2)23(30)25(32)27-10-9-19-22(20(34-4)14-21(29)28(19)12-11-27)24(31)26-15-17-7-6-8-18(13-17)33-3/h6-8,13-14,16H,5,9-12,15H2,1-4H3,(H,26,31)
• InChIKey: XAPDZJZXRRIXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(3-methyl-2-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-(3-methyl-2-oxopentanoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-(3-methyl-2-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: 14.771214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3294891
• LogD (pH = 7.4): 1.3294898
• Log P: 1.3294898
• 摩尔折射率: 128.785 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: 1.89
• LOG S: -4.54
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5