7-(3-chlorophenyl)-4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 695264
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(ncnn1CC)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-2-25-19(22-13-23-25)12-24-6-7-27-20-16(11-24)8-15(10-18(20)26)14-4-3-5-17(21)9-14/h3-5,8-10,13,26H,2,6-7,11-12H2,1H3
• InChIKey: WBYBCOVWOFDSHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2433832
• LogD (pH = 7.4): 3.4235647
• Log P: 3.428939
• 摩尔折射率: 117.7825 cm^3
• 极化性: 41.692677 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.57
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4