7-(1-benzothiophen-3-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 532615
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-13-8-18(24-23-13)22(27)25-6-7-28-21-15(11-25)9-14(10-19(21)26)17-12-29-20-5-3-2-4-16(17)20/h2-5,8-10,12,26H,6-7,11H2,1H3,(H,23,24)
• InChIKey: OUVZGJUFXKRVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(5-methyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.401445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2415388
• LogD (pH = 7.4): 3.2374938
• Log P: 3.2417552
• 摩尔折射率: 112.6502 cm^3
• 极化性: 44.514046 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.85
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2