3-(2-amino-1,3-thiazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 694361
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: n1c(scc1CCC(=O)N1CC(CN2CCCC2)(O)COCC1)N
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1csc(n1)N
• InChI: InChI=1S/C16H26N4O3S/c17-15-18-13(9-24-15)3-4-14(21)20-7-8-23-12-16(22,11-20)10-19-5-1-2-6-19/h9,22H,1-8,10-12H2,(H2,17,18)
• InChIKey: XERKXKFHGAIITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7209344
• LogD (pH = 7.4): -2.111031
• Log P: -0.4166196
• 摩尔折射率: 93.0272 cm^3
• 极化性: 35.83845 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.79
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5