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

• ChemBase编号: 463813
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cnc(nc2)C)csc2c1cccc2
• Canonical SMILES: Cc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H21N3O2S/c1-15-24-10-16(11-25-15)12-26-6-7-28-23-18(13-26)8-17(9-21(23)27)20-14-29-22-5-3-2-4-19(20)22/h2-5,8-11,14,27H,6-7,12-13H2,1H3
• InChIKey: XGIGWRGKHKWGAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.599677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2130601
• LogD (pH = 7.4): 4.043454
• Log P: 4.079739
• 摩尔折射率: 115.4534 cm^3
• 极化性: 46.48156 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.33
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3