6-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 865033
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1c(snc1c1ccccc1)N1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2S/c24-18(12-19-6-11-25-14-18)13-22-7-9-23(10-8-22)17-20-16(21-26-17)15-4-2-1-3-5-15/h1-5,19,24H,6-14H2
• InChIKey: MRWWZISTBQPRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.0692677
• LogD (pH = 7.4): -0.09342081
• Log P: 1.7276529
• 摩尔折射率: 114.0938 cm^3
• 极化性: 39.977875 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.292473
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 1.1
• LOG S: -1.5
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6