N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 397732
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(snn1)CNC(=O)CN1Cc2c(OCC1)cccc2)C(C)C
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12(2)17-15(24-20-19-17)9-18-16(22)11-21-7-8-23-14-6-4-3-5-13(14)10-21/h3-6,12H,7-11H2,1-2H3,(H,18,22)
• InChIKey: LMXCEMQQBXATBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.447263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.021897
• LogD (pH = 7.4): 2.2958095
• Log P: 2.3007057
• 摩尔折射率: 94.386 cm^3
• 极化性: 36.04277 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5