3-[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: 356033
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cccn(c1=O)C)c1cccnc1
• InChI: InChI=1S/C21H19N3O4/c1-23-7-3-5-17(20(23)26)21(27)24-8-9-28-19-16(13-24)10-15(11-18(19)25)14-4-2-6-22-12-14/h2-7,10-12,25H,8-9,13H2,1H3
• InChIKey: YPHJKOBADKTLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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: 3-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1-methylpyridin-2-one
• 别名: 3-[(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): 0.9300501
• LogD (pH = 7.4): 0.9859357
• Log P: 0.9894551
• 摩尔折射率: 104.6989 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: -0.17
• LOG S: -3.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2