2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 821523
• 分子式: C23H19N3O3S
• 平均质量: 417.48026
• 单一同位素质量: 417.11471248
• SMILES: c1(N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncccc1C(=O)N)c1csc2c1cccc2
• InChI: InChI=1S/C23H19N3O3S/c24-22(28)17-5-3-7-25-23(17)26-8-9-29-21-15(12-26)10-14(11-19(21)27)18-13-30-20-6-2-1-4-16(18)20/h1-7,10-11,13,27H,8-9,12H2,(H2,24,28)
• InChIKey: ZVVGMXWLVCYJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• 别名: 2-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.598099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7932642
• LogD (pH = 7.4): 3.9190202
• Log P: 3.9236767
• 摩尔折射率: 117.2856 cm^3
• 极化性: 46.18399 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 4.2
• LOG S: -5.83
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3