7-(1-benzothiophen-3-yl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 701200
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(n(c(nc1)C)C)CN1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnc(n1C)C)c1csc2c1cccc2
• InChI: InChI=1S/C23H23N3O2S/c1-15-24-11-18(25(15)2)13-26-7-8-28-23-17(12-26)9-16(10-21(23)27)20-14-29-22-6-4-3-5-19(20)22/h3-6,9-11,14,27H,7-8,12-13H2,1-2H3
• InChIKey: LEOYOIQIDPGANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0482333
• LogD (pH = 7.4): 3.4951258
• Log P: 3.6778762
• 摩尔折射率: 116.3344 cm^3
• 极化性: 46.84372 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.66
• LOG S: -4.27
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3