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

• ChemBase编号: 447255
• 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)c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1[nH]cnc1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-13-20(24-12-23-13)22(27)25-6-7-28-21-15(10-25)8-14(9-18(21)26)17-11-29-19-5-3-2-4-16(17)19/h2-5,8-9,11-12,26H,6-7,10H2,1H3,(H,23,24)
• InChIKey: WRDMGIZJXRONSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.577433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6889296
• LogD (pH = 7.4): 2.8142848
• Log P: 2.8191013
• 摩尔折射率: 111.9176 cm^3
• 极化性: 44.52375 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: 3.81
• LOG S: -5.41
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2