4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 338559
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(sc(nn1)c1ccccc1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1nnc(s1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c23-18(12-21-8-4-5-9-21)13-22(10-11-24-14-18)17-20-19-16(25-17)15-6-2-1-3-7-15/h1-3,6-7,23H,4-5,8-14H2
• InChIKey: VKGDOLHSOWJKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(5-phenyl-1,3,4-thiadiazol-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.265042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8976045
• LogD (pH = 7.4): 0.8309438
• Log P: 2.0647314
• 摩尔折射率: 110.8794 cm^3
• 极化性: 38.45268 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.28
• LOG S: -1.83
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4