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

• ChemBase编号: 384185
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1C)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-15-20-19(21-25-15)14-23-9-7-22(8-10-23)13-16-6-11-24-18-5-3-2-4-17(18)12-16/h2-5,16H,6-14H2,1H3
• InChIKey: VDZCPUWHTSCKRY-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-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.507349
• LogD (pH = 7.4): 1.2761085
• Log P: 2.3686216
• 摩尔折射率: 98.3901 cm^3
• 极化性: 37.40418 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.56
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4