4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 794920
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H25N3O3S/c1-12-14(23-13(2)17-12)15(20)19-7-8-22-11-16(21,10-19)9-18-5-3-4-6-18/h21H,3-11H2,1-2H3
• InChIKey: QAMLTHWIBRKURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3885558
• LogD (pH = 7.4): -1.7986766
• Log P: -0.18371935
• 摩尔折射率: 89.4412 cm^3
• 极化性: 34.339783 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.92
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3