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

• ChemBase编号: 338013
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2n(cnc2)C)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-24-14-23-10-17(24)12-25-6-7-27-22-16(11-25)8-15(9-20(22)26)19-13-28-21-5-3-2-4-18(19)21/h2-5,8-10,13-14,26H,6-7,11-12H2,1H3
• InChIKey: NTZNGICTAFKXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.600082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6308658
• LogD (pH = 7.4): 3.478341
• Log P: 3.5548115
• 摩尔折射率: 111.8937 cm^3
• 极化性: 45.07779 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: 3.58
• LOG S: -4.1
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3