7-(pyridin-2-yl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 818725
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1cscc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccccn1
• InChI: InChI=1S/C19H18N2O2S/c22-18-10-15(17-3-1-2-5-20-17)9-16-12-21(6-7-23-19(16)18)11-14-4-8-24-13-14/h1-5,8-10,13,22H,6-7,11-12H2
• InChIKey: WDJPPSAJGKLTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-2-yl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-2-yl)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-pyridinyl)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.456388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1598918
• LogD (pH = 7.4): 3.4772546
• Log P: 3.6021993
• 摩尔折射率: 95.4015 cm^3
• 极化性: 38.066383 Å^3
• 极化表面积: 45.59 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: 3.27
• LOG S: -3.66
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3