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

• ChemBase编号: 596559
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O4/c21-16(14-15(13-3-4-13)24-12-18-14)20-7-8-23-11-17(22,10-20)9-19-5-1-2-6-19/h12-13,22H,1-11H2
• InChIKey: ILOKWPCJKWYEMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2637615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4646065
• LogD (pH = 7.4): -1.858084
• Log P: -0.27831408
• 摩尔折射率: 88.097 cm^3
• 极化性: 33.7464 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: -0.42
• LOG S: -2.98
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4