7-(1,3-benzothiazol-2-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: 547575
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCc1nnn[nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1nnn[nH]1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N6O2S/c26-15-10-12(19-20-14-3-1-2-4-16(14)28-19)9-13-11-25(7-8-27-18(13)15)6-5-17-21-23-24-22-17/h1-4,9-10,26H,5-8,11H2,(H,21,22,23,24)
• InChIKey: ANVFLMZCYMRFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-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-(1,3-benzothiazol-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-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: 4.6690316
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.897541
• LogD (pH = 7.4): 1.0624568
• Log P: 0.9455255
• 摩尔折射率: 118.1477 cm^3
• 极化性: 41.759335 Å^3
• 极化表面积: 100.05 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: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.34
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 4