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

• ChemBase编号: 413669
• 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)Cc2c(nc[nH]2)C)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1[nH]cnc1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-14-19(24-13-23-14)11-25-6-7-27-22-16(10-25)8-15(9-20(22)26)18-12-28-21-5-3-2-4-17(18)21/h2-5,8-9,12-13,26H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: POEKECHHHPTPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(4-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-[(5-methyl-3H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(4-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: 9.600191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1886435
• LogD (pH = 7.4): 3.3662019
• Log P: 3.4625056
• 摩尔折射率: 111.5885 cm^3
• 极化性: 45.083015 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 4.09
• LOG S: -4.54
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3