4-(2-propyl-1,3-thiazole-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 844463
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N3O3S/c1-2-5-15-18-14(10-24-15)16(21)20-8-9-23-13-17(22,12-20)11-19-6-3-4-7-19/h10,22H,2-9,11-13H2,1H3
• InChIKey: KQHVPFSEYXOBCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1118047
• LogD (pH = 7.4): -0.5131867
• Log P: 1.0834259
• 摩尔折射率: 93.9215 cm^3
• 极化性: 36.247013 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.57
• LOG S: -2.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5