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

• ChemBase编号: 433686
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c(onc1C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1noc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H19N3O3S/c1-11-3-4-16(25-11)13-7-14-9-21(10-17-19-12(2)20-24-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3
• InChIKey: OYVLLBSQDVMRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-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: 9.522518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2515576
• LogD (pH = 7.4): 3.4443433
• Log P: 3.4507723
• 摩尔折射率: 97.3383 cm^3
• 极化性: 37.59943 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.0
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3