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

• ChemBase编号: 372353
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)25(31)27-10-8-20-23(24(30)26-15-18-9-13-33-16-18)21(32-2)14-22(29)28(20)12-11-27/h3-7,9,13-14,16-17H,8,10-12,15H2,1-2H3,(H,26,30)
• InChIKey: OKMYKENEBCJDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-(2-phenylpropanoyl)-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-7-oxo-3-(2-phenylpropanoyl)-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-(2-phenylpropanoyl)-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: 14.923683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6676179
• LogD (pH = 7.4): 1.6676186
• Log P: 1.6676188
• 摩尔折射率: 129.5756 cm^3
• 极化性: 48.592953 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.17
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5