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

• ChemBase编号: 581041
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCc2nnn[nH]2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1nnn[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C20H19N5O2S/c26-17-10-13(16-12-28-18-4-2-1-3-15(16)18)9-14-11-25(7-8-27-20(14)17)6-5-19-21-23-24-22-19/h1-4,9-10,12,26H,5-8,11H2,(H,21,22,23,24)
• InChIKey: TYIGYBRVSCXIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6512337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1088904
• LogD (pH = 7.4): 1.2929637
• Log P: 1.1524059
• 摩尔折射率: 110.4517 cm^3
• 极化性: 43.298725 Å^3
• 极化表面积: 87.16 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: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.31
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4