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

• ChemBase编号: 728906
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(Cc1ncnn1CC)C2
• Canonical SMILES: CCn1ncnc1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N5O2S/c1-2-26-19(22-13-23-26)12-25-7-8-28-20-15(11-25)9-14(10-17(20)27)21-24-16-5-3-4-6-18(16)29-21/h3-6,9-10,13,27H,2,7-8,11-12H2,1H3
• InChIKey: XJFVKWHEHXMHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-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-(1,3-benzothiazol-2-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-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: 9.312077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.271071
• LogD (pH = 7.4): 3.336436
• Log P: 3.3426652
• 摩尔折射率: 134.0138 cm^3
• 极化性: 44.456562 Å^3
• 极化表面积: 76.3 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: 1
• Log P: 3.48
• LOG S: -4.13
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4