7-(3,6-dimethylpyrazin-2-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 683895
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1nn(cn1)CCCN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCCn3cnnn3)CCOc2c(c1)O)C
• InChI: InChI=1S/C19H23N7O2/c1-13-10-20-14(2)18(22-13)15-8-16-11-25(4-3-5-26-12-21-23-24-26)6-7-28-19(16)17(27)9-15/h8-10,12,27H,3-7,11H2,1-2H3
• InChIKey: WCLMQLAIWXAYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[3-(1H-tetrazol-1-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.413583
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4380374
• LogD (pH = 7.4): 0.11396147
• Log P: 0.38349873
• 摩尔折射率: 117.1402 cm^3
• 极化性: 40.72187 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.73
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5