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

• ChemBase编号: 527984
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(nns1)C)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O2S/c1-12-15(23-18-17-12)10-19(2)16(21)11-20-7-8-22-14-6-4-3-5-13(14)9-20/h3-6H,7-11H2,1-2H3
• InChIKey: LVSOJSVOYCXKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-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-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87680435
• LogD (pH = 7.4): 1.2725407
• Log P: 1.2808595
• 摩尔折射率: 90.0813 cm^3
• 极化性: 34.207695 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4