4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 694218
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H21N3O2S/c1-13-5-3-4-6-17(13)15-9-16-11-23(12-19-22-21-14(2)26-19)7-8-25-20(16)18(24)10-15/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: PKONZOUXEYPMOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9090757
• LogD (pH = 7.4): 3.132043
• Log P: 3.1382782
• 摩尔折射率: 104.9647 cm^3
• 极化性: 40.741287 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.45
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3