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

• ChemBase编号: 376851
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(Oc1ccccc1)C)CC2)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C24H26N4O5S/c1-16(33-17-6-4-3-5-7-17)24(31)27-10-8-18-22(23(30)26-15-20-25-9-13-34-20)19(32-2)14-21(29)28(18)12-11-27/h3-7,9,13-14,16H,8,10-12,15H2,1-2H3,(H,26,30)
• InChIKey: KYNCVJZOWPZMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32728106
• LogD (pH = 7.4): 0.32747424
• Log P: 0.3274777
• 摩尔折射率: 128.1648 cm^3
• 极化性: 48.45495 Å^3
• 极化表面积: 101.07 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: 1
• Log P: 1.18
• LOG S: -4.06
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6