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

• ChemBase编号: 313875
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(nnc(s1)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1nnc(s1)C
• InChI: InChI=1S/C18H19N3O2S2/c1-11-3-4-16(24-11)13-7-14-9-21(10-17-20-19-12(2)25-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3
• InChIKey: XMTBGZQYFVOPIW-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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-methyl-1,3,4-thiadiazol-2-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: 9.522513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.880184
• LogD (pH = 7.4): 3.0420494
• Log P: 3.0478656
• 摩尔折射率: 101.8697 cm^3
• 极化性: 39.400402 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: 2.84
• LOG S: -3.34
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3