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

• ChemBase编号: 692490
• 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)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H27N3O4/c1-2-5-14-10-15(18-24-14)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: YQLOEWWVWWEHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.49251
• LogD (pH = 7.4): -0.88076496
• Log P: 0.68766165
• 摩尔折射率: 90.7612 cm^3
• 极化性: 34.463566 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.16
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5