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

• ChemBase编号: 609418
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1n[nH]c(n1)CCN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1nnn[nH]1)c1ccccc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-4-2-3-5-16(13)14-10-15-12-24(7-6-18-20-22-23-21-18)8-9-26-19(15)17(25)11-14/h2-5,10-11,25H,6-9,12H2,1H3,(H,20,21,22,23)
• InChIKey: UFDGZRZFCFHJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-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-(2-methylphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-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: 4.6512294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74624133
• LogD (pH = 7.4): 0.9306256
• Log P: 0.7897637
• 摩尔折射率: 102.1528 cm^3
• 极化性: 38.893997 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: 2.1
• LOG S: -2.55
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 4