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

• ChemBase编号: 774429
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: n1(c(CN2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)cnc1)C1CC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C1CC1)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O2S/c28-22-10-16(21-14-30-23-4-2-1-3-20(21)23)9-17-12-26(7-8-29-24(17)22)13-19-11-25-15-27(19)18-5-6-18/h1-4,9-11,14-15,18,28H,5-8,12-13H2
• InChIKey: YOSVSPBGXCMYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0287743
• LogD (pH = 7.4): 3.939604
• Log P: 4.020376
• 摩尔折射率: 119.1049 cm^3
• 极化性: 48.03142 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.61
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4