5-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 483105
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sccc4)c3)OC)OCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c[nH]c(cc1=O)C)c1cccs1
• InChI: InChI=1S/C21H20N2O4S/c1-13-8-17(24)16(11-22-13)21(25)23-5-6-27-20-15(12-23)9-14(10-18(20)26-2)19-4-3-7-28-19/h3-4,7-11H,5-6,12H2,1-2H3,(H,22,24)
• InChIKey: WFVPJAFDYXYIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.122048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3654559
• LogD (pH = 7.4): 2.3654482
• Log P: 2.365456
• 摩尔折射率: 108.7215 cm^3
• 极化性: 42.014473 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.29
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3