9-methoxy-3-(2-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 333474
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nccc1)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H24N4O4S/c1-15-17(4-3-7-24-15)23(30)26-8-5-18-21(22(29)25-13-16-6-11-32-14-16)19(31-2)12-20(28)27(18)10-9-26/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,25,29)
• InChIKey: FVIOAZYVUVCERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(2-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-(2-methylpyridine-3-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(2-methyl-3-pyridinyl)carbonyl]-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.605637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.013612607
• LogD (pH = 7.4): 0.05757218
• Log P: 0.058164775
• 摩尔折射率: 123.3843 cm^3
• 极化性: 45.604755 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.24
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4