1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 767380
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-20-18(21-26-14)13-22-7-9-23(10-8-22)19(24)16-6-11-25-17-5-3-2-4-15(17)12-16/h2-5,16H,6-13H2,1H3
• InChIKey: CEQZWSYFDKYOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.52

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6196779
• LogD (pH = 7.4): 1.6431289
• Log P: 1.6434362
• 摩尔折射率: 98.1185 cm^3
• 极化性: 37.186737 Å^3
• 极化表面积: 71.7 Å^2