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

• ChemBase编号: 502785
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)cn(c(=O)cc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(=O)n(c1)C)c1cccnc1
• InChI: InChI=1S/C21H19N3O4/c1-23-12-15(4-5-19(23)26)21(27)24-7-8-28-20-17(13-24)9-16(10-18(20)25)14-3-2-6-22-11-14/h2-6,9-12,25H,7-8,13H2,1H3
• InChIKey: YCQYZJBYDRZBJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7778603
• LogD (pH = 7.4): 0.8337465
• Log P: 0.83726585
• 摩尔折射率: 104.6238 cm^3
• 极化性: 40.543198 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2