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

• ChemBase编号: 780172
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(c(nns1)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1snnc1C
• InChI: InChI=1S/C18H19N3O2S2/c1-11-3-4-16(24-11)13-7-14-9-21(10-17-12(2)19-20-25-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3
• InChIKey: YFJAUBDCYDHSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.354597
• LogD (pH = 7.4): 3.9110384
• Log P: 3.9291356
• 摩尔折射率: 101.4444 cm^3
• 极化性: 39.41152 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: 3.17
• LOG S: -3.62
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3