4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 558244
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C17H27N3O4/c1-3-14-18-13(2)15(24-14)16(21)20-8-9-23-12-17(22,11-20)10-19-6-4-5-7-19/h22H,3-12H2,1-2H3
• InChIKey: IVKGJFMYISDPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6057165
• LogD (pH = 7.4): -2.0052679
• Log P: -0.41252318
• 摩尔折射率: 89.6625 cm^3
• 极化性: 34.386887 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.44
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4